Source code for xrayutilities.materials.wyckpos

# This file is part of xrayutilities.
#
# xrayutilities is free software; you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation; either version 2 of the License, or
# (at your option) any later version.
#
# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License
# along with this program; if not, see <http://www.gnu.org/licenses/>.
#
# Copyright (c) 2017-2023 Dominik Kriegner <dominik.kriegner@gmail.com>

__all__ = ["RangeDict", "eqhkl_default", "eqhkl_custom", "wp"]


[docs] class RangeDict(dict): """Dictionary type which uses range as keys""" def __getitem__(self, item): if not isinstance(item, range): for key in self: if item in key: return self[key] return super().__getitem__(item) return super().__getitem__(item)
eqhkl_default = RangeDict( { range(1, 2): lambda h, k, l: ((h, k, l),), range(2, 3): lambda h, k, l: ((-h, -k, -l), (h, k, l)), range(3, 6): lambda h, k, l: ((h, k, l), (-h, k, -l)), range(6, 10): lambda h, k, l: ((h, -k, l), (h, k, l)), range(10, 16): lambda h, k, l: ( (-h, -k, -l), (h, k, l), (-h, k, -l), (h, -k, l), ), range(16, 25): lambda h, k, l: ( (-h, -k, l), (h, k, l), (h, -k, -l), (-h, k, -l), ), range(25, 47): lambda h, k, l: ( (-h, -k, l), (h, -k, l), (h, k, l), (-h, k, l), ), range(47, 75): lambda h, k, l: ( (h, k, l), (-h, k, -l), (-h, -k, l), (-h, -k, -l), (h, -k, -l), (h, -k, l), (-h, k, l), (h, k, -l), ), range(75, 81): lambda h, k, l: ( (-h, -k, l), (k, -h, l), (h, k, l), (-k, h, l), ), range(81, 83): lambda h, k, l: ( (-h, -k, l), (-k, h, -l), (h, k, l), (k, -h, -l), ), range(83, 89): lambda h, k, l: ( (h, k, l), (k, -h, l), (-k, h, -l), (-h, -k, l), (-h, -k, -l), (-k, h, l), (k, -h, -l), (h, k, -l), ), range(89, 99): lambda h, k, l: ( (h, k, l), (-h, k, -l), (k, -h, l), (-k, -h, -l), (k, h, -l), (-h, -k, l), (h, -k, -l), (-k, h, l), ), range(99, 111): lambda h, k, l: ( (h, k, l), (k, -h, l), (k, h, l), (-h, -k, l), (h, -k, l), (-h, k, l), (-k, h, l), (-k, -h, l), ), range(115, 121): lambda h, k, l: ( (h, k, l), (-k, -h, -l), (-k, h, -l), (k, h, -l), (-h, -k, l), (h, -k, l), (-h, k, l), (k, -h, -l), ), (111, 112, 113, 114, 121, 122): lambda h, k, l: ( (h, k, l), (-h, k, -l), (-k, h, -l), (k, h, l), (-h, -k, l), (h, -k, -l), (k, -h, -l), (-k, -h, l), ), range(123, 143): lambda h, k, l: ( (h, k, l), (-h, k, -l), (k, -h, l), (-k, -h, -l), (k, h, -l), (-k, h, -l), (k, h, l), (-h, -k, l), (h, -k, -l), (-h, -k, -l), (h, -k, l), (-h, k, l), (-k, h, l), (k, -h, -l), (-k, -h, l), (h, k, -l), ), range(143, 147): lambda h, k, l: ( (h, k, l), (k, -h - k, l), (-h - k, h, l), ), range(147, 149): lambda h, k, l: ( (h, k, l), (h + k, -h, -l), (k, -h - k, l), (-h, -k, -l), (-k, h + k, -l), (-h - k, h, l), ), (149, 151, 153): lambda h, k, l: ( (h, k, l), (k, -h - k, l), (-k, -h, -l), (-h, h + k, -l), (-h - k, h, l), (h + k, -k, -l), ), (150, 152, 154, 155): lambda h, k, l: ( (h, k, l), (k, -h - k, l), (-h - k, k, -l), (h, -h - k, -l), (k, h, -l), (-h - k, h, l), ), (157, 159): lambda h, k, l: ( (h, k, l), (k, -h - k, l), (k, h, l), (-h - k, k, l), (-h - k, h, l), (h, -h - k, l), ), (156, 158, 160, 161): lambda h, k, l: ( (h, k, l), (k, -h - k, l), (h + k, -k, l), (-h, h + k, l), (-h - k, h, l), (-k, -h, l), ), range(162, 164): lambda h, k, l: ( (h, k, l), (h + k, -h, -l), (k, -h - k, l), (-k, -h, -l), (k, h, l), (-h, h + k, -l), (-h, -k, -l), (-k, h + k, -l), (-h - k, k, l), (-h - k, h, l), (h + k, -k, -l), (h, -h - k, l), ), range(164, 168): lambda h, k, l: ( (h, k, l), (h + k, -h, -l), (k, -h - k, l), (-h - k, k, -l), (h, -h - k, -l), (h + k, -k, l), (k, h, -l), (-h, -k, -l), (-k, h + k, -l), (-h, h + k, l), (-h - k, h, l), (-k, -h, l), ), range(168, 174): lambda h, k, l: ( (h, k, l), (k, -h - k, l), (-k, h + k, l), (-h, -k, l), (-h - k, h, l), (h + k, -h, l), ), range(174, 175): lambda h, k, l: ( (h, k, l), (-h - k, h, -l), (k, -h - k, l), (k, -h - k, -l), (-h - k, h, l), (h, k, -l), ), range(175, 177): lambda h, k, l: ( (h, k, l), (h + k, -h, -l), (k, -h - k, l), (-h - k, h, -l), (h, k, -l), (-k, h + k, l), (-h, -k, l), (-h, -k, -l), (-k, h + k, -l), (k, -h - k, -l), (-h - k, h, l), (h + k, -h, l), ), range(177, 183): lambda h, k, l: ( (h, k, l), (k, -h - k, l), (-h - k, k, -l), (h, -h - k, -l), (-k, -h, -l), (k, h, -l), (-k, h + k, l), (-h, -k, l), (-h, h + k, -l), (-h - k, h, l), (h + k, -k, -l), (h + k, -h, l), ), range(183, 187): lambda h, k, l: ( (h, k, l), (k, -h - k, l), (h + k, -k, l), (k, h, l), (-k, h + k, l), (-h, -k, l), (-h, h + k, l), (-h - k, k, l), (-h - k, h, l), (-k, -h, l), (h, -h - k, l), (h + k, -h, l), ), range(187, 189): lambda h, k, l: ( (h, k, l), (-h - k, h, -l), (k, -h - k, l), (h + k, -k, l), (-k, -h, -l), (h + k, -k, -l), (-h, h + k, -l), (-h, h + k, l), (k, -h - k, -l), (-h - k, h, l), (-k, -h, l), (h, k, -l), ), range(189, 191): lambda h, k, l: ( (h, k, l), (-h - k, h, -l), (k, -h - k, l), (-h - k, k, -l), (h, -h - k, -l), (k, h, -l), (k, h, l), (-h - k, k, l), (k, -h - k, -l), (-h - k, h, l), (h, -h - k, l), (h, k, -l), ), range(191, 195): lambda h, k, l: ( (h, k, l), (h + k, -h, -l), (k, h, -l), (k, h, l), (-k, h + k, l), (-h, h + k, -l), (h + k, -k, -l), (h, -h - k, l), (-h - k, h, -l), (k, -h - k, l), (-k, -h, -l), (-h, -k, l), (-h, -k, -l), (-k, -h, l), (-h - k, k, -l), (h, -h - k, -l), (h + k, -k, l), (-h, h + k, l), (-k, h + k, -l), (-h - k, k, l), (h, k, -l), (h + k, -h, l), (k, -h - k, -l), (-h - k, h, l), ), range(195, 200): lambda h, k, l: ( (h, k, l), (-l, -h, k), (-h, k, -l), (k, -l, -h), (l, h, k), (-k, l, -h), (-k, -l, h), (-l, h, -k), (-h, -k, l), (h, -k, -l), (l, -h, -k), (k, l, h), ), range(200, 207): lambda h, k, l: ( (h, k, l), (k, -l, -h), (-l, -h, -k), (k, l, -h), (-l, h, k), (-l, h, -k), (l, h, -k), (l, -h, k), (k, -l, h), (-h, -k, l), (h, -k, -l), (-h, -k, -l), (h, -k, l), (-h, k, l), (l, -h, -k), (k, l, h), (l, h, k), (-k, -l, h), (-l, -h, k), (-k, l, -h), (h, k, -l), (-h, k, -l), (-k, l, h), (-k, -l, -h), ), range(207, 215): lambda h, k, l: ( (h, k, l), (k, -l, -h), (k, -h, l), (-l, -k, -h), (k, h, -l), (-l, h, -k), (-k, h, l), (-k, -h, -l), (-l, k, h), (-h, -k, l), (h, -k, -l), (h, l, -k), (-h, l, k), (-h, -l, -k), (l, -h, -k), (k, l, h), (l, h, k), (-k, -l, h), (-l, -h, k), (-k, l, -h), (h, -l, k), (-h, k, -l), (l, -k, h), (l, k, -h), ), range(215, 221): lambda h, k, l: ( (h, k, l), (h, -l, -k), (k, -l, -h), (-l, k, -h), (-l, h, -k), (k, h, l), (-h, -k, l), (h, -k, -l), (h, l, k), (-h, l, -k), (l, -h, -k), (-k, -h, l), (k, l, h), (-l, -k, h), (l, k, h), (l, h, k), (-k, -l, h), (-k, h, -l), (-l, -h, k), (k, -h, -l), (-k, l, -h), (l, -k, -h), (-h, k, -l), (-h, -l, k), ), range(221, 231): lambda h, k, l: ( (h, k, l), (h, -l, -k), (k, -l, -h), (-l, k, -h), (k, -h, l), (-l, -k, -h), (k, h, -l), (-l, -h, -k), (-l, h, k), (-l, h, -k), (k, l, -h), (k, h, l), (-k, h, l), (l, h, -k), (k, -l, h), (-k, -h, -l), (l, -h, k), (-l, k, h), (-h, -k, l), (h, -k, -l), (h, l, -k), (-h, l, k), (-h, -l, -k), (-h, -k, -l), (h, -k, l), (-h, k, l), (l, -h, -k), (-k, -h, l), (k, l, h), (-l, -k, h), (l, h, k), (-k, -l, h), (-k, h, -l), (l, k, h), (-h, l, -k), (h, l, k), (-l, -h, k), (k, -h, -l), (-k, l, -h), (l, -k, -h), (h, -l, k), (h, k, -l), (-h, k, -l), (-h, -l, k), (l, -k, h), (-k, l, h), (l, k, -h), (-k, -l, -h), ), } ) eqhkl_custom = RangeDict( { range(3, 6): lambda h, k, l: ((-h, -k, l), (h, k, l)), range(6, 10): lambda h, k, l: ((h, k, l), (h, k, -l)), range(10, 16): lambda h, k, l: ( (-h, -k, l), (-h, -k, -l), (h, k, l), (h, k, -l), ), (48, 50, 59, 68, 70): eqhkl_default[range(47, 75)], (85, 86, 88): eqhkl_default[range(83, 89)], (125, 126, 129, 130, 133, 134, 137, 138, 141, 142): eqhkl_default[ range(123, 143) ], range(146, 147): lambda h, k, l: ((h, k, l), (k, l, h), (l, h, k)), range(148, 149): lambda h, k, l: ( (h, k, l), (-l, -h, -k), (l, h, k), (-k, -l, -h), (-h, -k, -l), (k, l, h), ), range(155, 156): lambda h, k, l: ( (h, k, l), (-l, -k, -h), (l, h, k), (-k, -h, -l), (-h, -l, -k), (k, l, h), ), range(160, 162): lambda h, k, l: ( (h, k, l), (l, k, h), (l, h, k), (k, h, l), (h, l, k), (k, l, h), ), range(166, 168): lambda h, k, l: ( (h, k, l), (-l, -k, -h), (l, h, k), (-k, -h, -l), (-l, -h, -k), (-k, -l, -h), (l, k, h), (k, h, l), (h, l, k), (-h, -k, -l), (-h, -l, -k), (k, l, h), ), (201, 203): eqhkl_default[range(200, 207)], (222, 224, 227, 228): eqhkl_default[range(221, 231)], } ) wp = { "1": {"1a": (7, ("(x, y, z)",), None)}, "2": { "1a": (0, ("(0, 0, 0)",), None), "1b": (0, ("(0, 0, 1/2)",), None), "1c": (0, ("(0, 1/2, 0)",), None), "1d": (0, ("(1/2, 0, 0)",), None), "1e": (0, ("(1/2, 1/2, 0)",), None), "1f": (0, ("(1/2, 0, 1/2)",), None), "1g": (0, ("(0, 1/2, 1/2)",), None), "1h": (0, ("(1/2, 1/2, 1/2)",), None), "2i": (7, ("(x, y, z)", "(-x, -y, -z)"), None), }, "3:b": { "1a": (2, ("(0, y, 0)",), None), "1b": (2, ("(0, y, 1/2)",), None), "1c": (2, ("(1/2, y, 0)",), None), "1d": (2, ("(1/2, y, 1/2)",), None), "2e": (7, ("(x, y, z)", "(-x, y, -z)"), None), }, "3:c": { "1a": (4, ("(0, 0, z)",), "n/a"), "1b": (4, ("(1/2, 0, z)",), "n/a"), "1c": (4, ("(0, 1/2, z)",), "n/a"), "1d": (4, ("(1/2, 1/2, z)",), "n/a"), "2e": (7, ("(x, y, z)", "(-x, -y, z)"), "n/a"), }, "4:b": {"2a": (7, ("(x, y, z)", "(-x, y+1/2, -z)"), "0k0: k=2n")}, "4:c": {"2a": (7, ("(x, y, z)", "(-x, -y, z+1/2)"), "n/a")}, "5:b": { "2a": (2, ("(0, y, 0)", "(1/2, y+1/2, 0)"), None), "2b": (2, ("(0, y, 1/2)", "(1/2, y+1/2, 1/2)"), None), "4c": ( 7, ( "(x, y, z)", "(x+1/2, y+1/2, z)", "(-x, y, -z)", "(-x+1/2, y+1/2, -z)", ), "hkl: h+k=2n, h0l: h=2n, 0kl: k=2n, hk0: h+k=2n, " "0k0: k=2n, h00: h=2n", ), }, "5:c": { "2a": (4, ("(0, 0, z)", "(0, 1/2, z+1/2)"), "n/a"), "2b": (4, ("(1/2, 0, z)", "(1/2, 1/2, z+1/2)"), "n/a"), "4c": ( 7, ( "(x, y, z)", "(x, y+1/2, z+1/2)", "(-x, -y, z)", "(-x, -y+1/2, z+1/2)", ), "n/a", ), }, "6:b": { "1a": (5, ("(x, 0, z)",), None), "1b": (5, ("(x, 1/2, z)",), None), "2c": (7, ("(x, y, z)", "(x, -y, z)"), None), }, "6:c": { "1a": (3, ("(x, y, 0)",), "n/a"), "1b": (3, ("(x, y, 1/2)",), "n/a"), "2c": (7, ("(x, y, z)", "(x, y, -z)"), "n/a"), }, "7:b": { "2a": (7, ("(x, y, z)", "(x, -y, z+1/2)"), "h0l: l=2n, 00l: l=2n") }, "7:c": {"2a": (7, ("(x, y, z)", "(x+1/2, y, -z)"), "n/a")}, "8:b": { "2a": (5, ("(x, 0, z)", "(x+1/2, 1/2, z)"), None), "4b": ( 7, ( "(x, y, z)", "(x+1/2, y+1/2, z)", "(x, -y, z)", "(x+1/2, -y+1/2, z)", ), "hkl: h+k=2n, h0l: h=2n, 0kl: k=2n, hk0: h+k=2n, " "0k0: k=2n, h00: h=2n", ), }, "8:c": { "2a": (3, ("(x, y, 0)", "(x, y+1/2, 1/2)"), "n/a"), "4b": ( 7, ( "(x, y, z)", "(x, y+1/2, z+1/2)", "(x, y, -z)", "(x, y+1/2, -z+1/2)", ), "n/a", ), }, "9:b": { "4a": ( 7, ( "(x, y, z)", "(x+1/2, y+1/2, z)", "(x, -y, z+1/2)", "(x+1/2, -y+1/2, z+1/2)", ), "hkl: h+k=2n, h0l: h,l=2n, 0kl: k=2n, hk0: h+k=2n, " "0k0: k=2n, h00: h=2n, 00l: l=2n", ) }, "9:c": { "4a": ( 7, ( "(x, y, z)", "(x, y+1/2, z+1/2)", "(x+1/2, y, -z)", "(x+1/2, y+1/2, -z+1/2)", ), "n/a", ) }, "10:b": { "1a": (0, ("(0, 0, 0)",), None), "1b": (0, ("(0, 1/2, 0)",), None), "1c": (0, ("(0, 0, 1/2)",), None), "1d": (0, ("(1/2, 0, 0)",), None), "1e": (0, ("(1/2, 1/2, 0)",), None), "1f": (0, ("(0, 1/2, 1/2)",), None), "1g": (0, ("(1/2, 0, 1/2)",), None), "1h": (0, ("(1/2, 1/2, 1/2)",), None), "2i": (2, ("(0, y, 0)", "(0, -y, 0)"), None), "2j": (2, ("(1/2, y, 0)", "(1/2, -y, 0)"), None), "2k": (2, ("(0, y, 1/2)", "(0, -y, 1/2)"), None), "2l": (2, ("(1/2, y, 1/2)", "(1/2, -y, 1/2)"), None), "2m": (5, ("(x, 0, z)", "(-x, 0, -z)"), None), "2n": (5, ("(x, 1/2, z)", "(-x, 1/2, -z)"), None), "4o": ( 7, ("(x, y, z)", "(-x, y, -z)", "(-x, -y, -z)", "(x, -y, z)"), None, ), }, "10:c": { "1a": (0, ("(0, 0, 0)",), "n/a"), "1b": (0, ("(0, 0, 1/2)",), "n/a"), "1c": (0, ("(1/2, 0, 0)",), "n/a"), "1d": (0, ("(0, 1/2, 0)",), "n/a"), "1e": (0, ("(0, 1/2, 1/2)",), "n/a"), "1f": (0, ("(1/2, 0, 1/2)",), "n/a"), "1g": (0, ("(1/2, 1/2, 0)",), "n/a"), "1h": (0, ("(1/2, 1/2, 1/2)",), "n/a"), "2i": (4, ("(0, 0, z)", "(0, 0, -z)"), "n/a"), "2j": (4, ("(0, 1/2, z)", "(0, 1/2, -z)"), "n/a"), "2k": (4, ("(1/2, 0, z)", "(1/2, 0, -z)"), "n/a"), "2l": (4, ("(1/2, 1/2, z)", "(1/2, 1/2, -z)"), "n/a"), "2m": (3, ("(x, y, 0)", "(-x, -y, 0)"), "n/a"), "2n": (3, ("(x, y, 1/2)", "(-x, -y, 1/2)"), "n/a"), "4o": ( 7, ("(x, y, z)", "(-x, -y, z)", "(-x, -y, -z)", "(x, y, -z)"), "n/a", ), }, "11:b": { "2a": (0, ("(0, 0, 0)", "(0, 1/2, 0)"), "hkl: k=2n"), "2b": (0, ("(1/2, 0, 0)", "(1/2, 1/2, 0)"), "hkl: k=2n"), "2c": (0, ("(0, 0, 1/2)", "(0, 1/2, 1/2)"), "hkl: k=2n"), "2d": (0, ("(1/2, 0, 1/2)", "(1/2, 1/2, 1/2)"), "hkl: k=2n"), "2e": (5, ("(x, 1/4, z)", "(-x, 3/4, -z)"), None), "4f": ( 7, ("(x, y, z)", "(-x, y+1/2, -z)", "(-x, -y, -z)", "(x, -y+1/2, z)"), "0k0: k=2n", ), }, "11:c": { "2a": (0, ("(0, 0, 0)", "(0, 0, 1/2)"), "n/a"), "2b": (0, ("(0, 1/2, 0)", "(0, 1/2, 1/2)"), "n/a"), "2c": (0, ("(1/2, 0, 0)", "(1/2, 0, 1/2)"), "n/a"), "2d": (0, ("(1/2, 1/2, 0)", "(1/2, 1/2, 1/2)"), "n/a"), "2e": (3, ("(x, y, 1/4)", "(-x, -y, 3/4)"), "n/a"), "4f": ( 7, ("(x, y, z)", "(-x, -y, z+1/2)", "(-x, -y, -z)", "(x, y, -z+1/2)"), "n/a", ), }, "12:b": { "2a": (0, ("(0, 0, 0)", "(1/2, 1/2, 0)"), None), "2b": (0, ("(0, 1/2, 0)", "(1/2, 0, 0)"), None), "2c": (0, ("(0, 0, 1/2)", "(1/2, 1/2, 1/2)"), None), "2d": (0, ("(0, 1/2, 1/2)", "(1/2, 0, 1/2)"), None), "4e": ( 0, ( "(1/4, 1/4, 0)", "(3/4, 3/4, 0)", "(3/4, 1/4, 0)", "(1/4, 3/4, 0)", ), "hkl: h=2n", ), "4f": ( 0, ( "(1/4, 1/4, 1/2)", "(3/4, 3/4, 1/2)", "(3/4, 1/4, 1/2)", "(1/4, 3/4, 1/2)", ), "hkl: h=2n", ), "4g": ( 2, ("(0, y, 0)", "(1/2, y+1/2, 0)", "(0, -y, 0)", "(1/2, -y+1/2, 0)"), None, ), "4h": ( 2, ( "(0, y, 1/2)", "(1/2, y+1/2, 1/2)", "(0, -y, 1/2)", "(1/2, -y+1/2, 1/2)", ), None, ), "4i": ( 5, ( "(x, 0, z)", "(x+1/2, 1/2, z)", "(-x, 0, -z)", "(-x+1/2, 1/2, -z)", ), None, ), "8j": ( 7, ( "(x, y, z)", "(x+1/2, y+1/2, z)", "(-x, y, -z)", "(-x+1/2, 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1/8, 1/8)", "(x, 5/8, 5/8)", "(x+1/2, 1/8, 5/8)", "(x+1/2, 5/8, 1/8)", "(-x+3/4, 5/8, 1/8)", "(-x+3/4, 1/8, 5/8)", "(-x+1/4, 5/8, 5/8)", "(-x+1/4, 1/8, 1/8)", "(-x, 7/8, 7/8)", "(-x, 3/8, 3/8)", "(-x+1/2, 7/8, 3/8)", "(-x+1/2, 3/8, 7/8)", "(x+1/4, 3/8, 7/8)", "(x+1/4, 7/8, 3/8)", "(x+3/4, 3/8, 3/8)", "(x+3/4, 7/8, 7/8)", ), "n/a", ), "16f": ( 2, ( "(1/8, y, 1/8)", "(1/8, y+1/2, 5/8)", "(5/8, y, 5/8)", "(5/8, y+1/2, 1/8)", "(5/8, -y+3/4, 1/8)", "(5/8, -y+1/4, 5/8)", "(1/8, -y+3/4, 5/8)", "(1/8, -y+1/4, 1/8)", "(7/8, -y, 7/8)", "(7/8, -y+1/2, 3/8)", "(3/8, -y, 3/8)", "(3/8, -y+1/2, 7/8)", "(3/8, y+1/4, 7/8)", "(3/8, y+3/4, 3/8)", "(7/8, y+1/4, 3/8)", "(7/8, y+3/4, 7/8)", ), "n/a", ), "16g": ( 4, ( "(1/8, 1/8, z)", "(1/8, 5/8, z+1/2)", "(5/8, 1/8, z+1/2)", "(5/8, 5/8, z)", "(5/8, 1/8, -z+3/4)", "(5/8, 5/8, -z+1/4)", "(1/8, 1/8, -z+1/4)", "(1/8, 5/8, -z+3/4)", "(7/8, 7/8, -z)", "(7/8, 3/8, -z+1/2)", "(3/8, 7/8, -z+1/2)", "(3/8, 3/8, -z)", "(3/8, 7/8, z+1/4)", "(3/8, 3/8, z+3/4)", "(7/8, 7/8, z+3/4)", "(7/8, 3/8, z+1/4)", ), "n/a", ), "32h": ( 7, ( "(x, y, z)", "(x, y+1/2, z+1/2)", "(x+1/2, y, z+1/2)", "(x+1/2, y+1/2, z)", "(-x+3/4, -y+3/4, z)", "(-x+3/4, -y+1/4, z+1/2)", "(-x+1/4, -y+3/4, z+1/2)", "(-x+1/4, -y+1/4, z)", "(-x+3/4, y, -z+3/4)", "(-x+3/4, y+1/2, -z+1/4)", "(-x+1/4, y, -z+1/4)", "(-x+1/4, y+1/2, -z+3/4)", "(x, -y+3/4, -z+3/4)", "(x, -y+1/4, -z+1/4)", "(x+1/2, -y+3/4, -z+1/4)", "(x+1/2, -y+1/4, -z+3/4)", "(-x, -y, -z)", "(-x, -y+1/2, -z+1/2)", "(-x+1/2, -y, -z+1/2)", "(-x+1/2, -y+1/2, -z)", "(x+1/4, y+1/4, -z)", "(x+1/4, y+3/4, -z+1/2)", "(x+3/4, y+1/4, -z+1/2)", "(x+3/4, y+3/4, -z)", "(x+1/4, -y, z+1/4)", "(x+1/4, -y+1/2, z+3/4)", "(x+3/4, -y, z+3/4)", "(x+3/4, -y+1/2, z+1/4)", "(-x, y+1/4, z+1/4)", "(-x, y+3/4, z+3/4)", "(-x+1/2, y+1/4, z+3/4)", "(-x+1/2, y+3/4, z+1/4)", ), "n/a", ), }, "71": { "2a": (0, ("(0, 0, 0)", "(1/2, 1/2, 1/2)"), None), "2b": (0, ("(0, 1/2, 1/2)", "(1/2, 0, 0)"), None), "2c": (0, ("(1/2, 1/2, 0)", "(0, 0, 1/2)"), None), "2d": (0, ("(1/2, 0, 1/2)", "(0, 1/2, 0)"), None), "4e": ( 1, ( "(x, 0, 0)", "(x+1/2, 1/2, 1/2)", "(-x, 0, 0)", "(-x+1/2, 1/2, 1/2)", ), None, ), "4f": ( 1, ( "(x, 1/2, 0)", "(x+1/2, 0, 1/2)", "(-x, 1/2, 0)", "(-x+1/2, 0, 1/2)", ), None, ), "4g": ( 2, ( "(0, y, 0)", "(1/2, y+1/2, 1/2)", "(0, -y, 0)", "(1/2, -y+1/2, 1/2)", ), None, ), "4h": ( 2, ( "(0, y, 1/2)", "(1/2, y+1/2, 0)", "(0, -y, 1/2)", "(1/2, -y+1/2, 0)", ), None, ), "4i": ( 4, ( "(0, 0, z)", "(1/2, 1/2, z+1/2)", "(0, 0, -z)", "(1/2, 1/2, -z+1/2)", ), None, ), "4j": ( 4, ( "(1/2, 0, z)", "(0, 1/2, z+1/2)", "(1/2, 0, -z)", "(0, 1/2, -z+1/2)", ), None, ), "8k": ( 0, ( "(1/4, 1/4, 1/4)", "(3/4, 3/4, 3/4)", "(3/4, 3/4, 1/4)", "(1/4, 1/4, 3/4)", "(3/4, 1/4, 3/4)", "(1/4, 3/4, 1/4)", "(1/4, 3/4, 3/4)", "(3/4, 1/4, 1/4)", ), "hkl: k,l=2n", ), "8l": ( 6, ( "(0, y, z)", "(1/2, y+1/2, z+1/2)", "(0, -y, z)", "(1/2, -y+1/2, z+1/2)", "(0, y, -z)", "(1/2, y+1/2, -z+1/2)", "(0, -y, -z)", "(1/2, -y+1/2, -z+1/2)", ), None, ), "8m": ( 5, ( "(x, 0, z)", "(x+1/2, 1/2, z+1/2)", "(-x, 0, z)", "(-x+1/2, 1/2, z+1/2)", "(-x, 0, -z)", "(-x+1/2, 1/2, -z+1/2)", "(x, 0, -z)", "(x+1/2, 1/2, -z+1/2)", ), None, ), "8n": ( 3, ( "(x, y, 0)", "(x+1/2, y+1/2, 1/2)", "(-x, -y, 0)", "(-x+1/2, -y+1/2, 1/2)", "(-x, y, 0)", "(-x+1/2, y+1/2, 1/2)", "(x, -y, 0)", "(x+1/2, -y+1/2, 1/2)", ), None, ), "16o": ( 7, ( "(x, y, z)", "(x+1/2, y+1/2, z+1/2)", "(-x, -y, z)", "(-x+1/2, -y+1/2, z+1/2)", "(-x, y, -z)", "(-x+1/2, y+1/2, -z+1/2)", "(x, -y, -z)", "(x+1/2, -y+1/2, -z+1/2)", "(-x, -y, -z)", "(-x+1/2, -y+1/2, -z+1/2)", "(x, y, -z)", "(x+1/2, y+1/2, -z+1/2)", "(x, -y, z)", "(x+1/2, -y+1/2, z+1/2)", "(-x, y, z)", "(-x+1/2, y+1/2, z+1/2)", ), "hkl: h+k+l=2n, 0kl: k+l=2n, h0l: h+l=2n, hk0: h+k=2n, " "h00: h=2n, 0k0: k=2n, 00l: l=2n", ), }, "72": { "4a": ( 0, ( "(0, 0, 1/4)", "(1/2, 1/2, 3/4)", "(0, 0, 3/4)", "(1/2, 1/2, 1/4)", ), "hkl: l=2n", ), "4b": ( 0, ( "(1/2, 0, 1/4)", "(0, 1/2, 3/4)", "(1/2, 0, 3/4)", "(0, 1/2, 1/4)", ), "hkl: l=2n", ), "4c": ( 0, ("(0, 0, 0)", "(1/2, 1/2, 1/2)", "(1/2, 1/2, 0)", "(0, 0, 1/2)"), "hkl: l=2n", ), "4d": ( 0, ("(1/2, 0, 0)", "(0, 1/2, 1/2)", "(0, 1/2, 0)", "(1/2, 0, 1/2)"), "hkl: l=2n", ), "8e": ( 0, ( "(1/4, 1/4, 1/4)", "(3/4, 3/4, 3/4)", "(3/4, 3/4, 1/4)", "(1/4, 1/4, 3/4)", "(1/4, 3/4, 3/4)", "(3/4, 1/4, 1/4)", "(3/4, 1/4, 3/4)", "(1/4, 3/4, 1/4)", ), "hkl: k,l=2n", ), "8f": ( 1, ( "(x, 0, 1/4)", "(x+1/2, 1/2, 3/4)", "(-x, 0, 1/4)", "(-x+1/2, 1/2, 3/4)", "(-x, 0, 3/4)", "(-x+1/2, 1/2, 1/4)", "(x, 0, 3/4)", "(x+1/2, 1/2, 1/4)", ), "hkl: l=2n", ), "8g": ( 2, ( "(0, y, 1/4)", "(1/2, y+1/2, 3/4)", "(0, -y, 1/4)", "(1/2, -y+1/2, 3/4)", "(0, -y, 3/4)", "(1/2, -y+1/2, 1/4)", "(0, y, 3/4)", "(1/2, y+1/2, 1/4)", ), "hkl: l=2n", ), "8h": ( 4, ( "(0, 0, z)", "(1/2, 1/2, z+1/2)", "(1/2, 1/2, -z)", "(0, 0, -z+1/2)", "(0, 0, -z)", "(1/2, 1/2, -z+1/2)", "(1/2, 1/2, z)", "(0, 0, z+1/2)", ), "hkl: l=2n", ), "8i": ( 4, ( "(0, 1/2, z)", "(1/2, 0, z+1/2)", "(1/2, 0, -z)", "(0, 1/2, -z+1/2)", "(0, 1/2, -z)", "(1/2, 0, -z+1/2)", "(1/2, 0, z)", "(0, 1/2, z+1/2)", ), "hkl: l=2n", ), "8j": ( 3, ( "(x, y, 0)", "(x+1/2, y+1/2, 1/2)", "(-x, -y, 0)", "(-x+1/2, -y+1/2, 1/2)", "(-x+1/2, y+1/2, 0)", "(-x, y, 1/2)", "(x+1/2, -y+1/2, 0)", "(x, -y, 1/2)", ), None, ), "16k": ( 7, ( "(x, y, z)", "(x+1/2, y+1/2, z+1/2)", "(-x, -y, z)", "(-x+1/2, -y+1/2, z+1/2)", "(-x+1/2, y+1/2, -z)", "(-x, y, -z+1/2)", "(x+1/2, -y+1/2, -z)", "(x, -y, -z+1/2)", "(-x, -y, -z)", "(-x+1/2, -y+1/2, -z+1/2)", "(x, y, -z)", "(x+1/2, y+1/2, -z+1/2)", "(x+1/2, -y+1/2, z)", "(x, -y, z+1/2)", "(-x+1/2, y+1/2, z)", "(-x, y, z+1/2)", ), "hkl: h+k+l=2n, 0kl: k,l=2n, h0l: h,l=2n, hk0: h+k=2n, " "h00: h=2n, 0k0: k=2n, 00l: l=2n", ), }, "73": { "8a": ( 0, ( "(0, 0, 0)", "(1/2, 1/2, 1/2)", "(1/2, 0, 1/2)", "(0, 1/2, 0)", "(0, 1/2, 1/2)", "(1/2, 0, 0)", "(1/2, 1/2, 0)", "(0, 0, 1/2)", ), "hkl: k,l=2n", ), "8b": ( 0, ( "(1/4, 1/4, 1/4)", "(3/4, 3/4, 3/4)", "(1/4, 3/4, 3/4)", "(3/4, 1/4, 1/4)", "(3/4, 3/4, 1/4)", "(1/4, 1/4, 3/4)", "(3/4, 1/4, 3/4)", "(1/4, 3/4, 1/4)", ), "hkl: k,l=2n", ), "8c": ( 1, ( "(x, 0, 1/4)", "(x+1/2, 1/2, 3/4)", "(-x+1/2, 0, 3/4)", "(-x, 1/2, 1/4)", "(-x, 0, 3/4)", "(-x+1/2, 1/2, 1/4)", "(x+1/2, 0, 1/4)", "(x, 1/2, 3/4)", ), "hkl: h=2n", ), "8d": ( 2, ( "(1/4, y, 0)", "(3/4, y+1/2, 1/2)", "(1/4, -y, 1/2)", "(3/4, -y+1/2, 0)", "(3/4, -y, 0)", "(1/4, -y+1/2, 1/2)", "(3/4, y, 1/2)", "(1/4, y+1/2, 0)", ), "hkl: k=2n", ), "8e": ( 4, ( "(0, 1/4, z)", "(1/2, 3/4, z+1/2)", "(0, 3/4, -z+1/2)", "(1/2, 1/4, -z)", "(0, 3/4, -z)", "(1/2, 1/4, -z+1/2)", "(0, 1/4, z+1/2)", "(1/2, 3/4, z)", ), "hkl: l=2n", ), "16f": ( 7, ( "(x, y, z)", "(x+1/2, y+1/2, z+1/2)", "(-x+1/2, -y, z+1/2)", "(-x, -y+1/2, z)", "(-x, y+1/2, -z+1/2)", "(-x+1/2, y, -z)", "(x+1/2, -y+1/2, -z)", "(x, -y, -z+1/2)", "(-x, -y, -z)", "(-x+1/2, -y+1/2, -z+1/2)", "(x+1/2, y, -z+1/2)", "(x, y+1/2, -z)", "(x, -y+1/2, z+1/2)", "(x+1/2, -y, z)", "(-x+1/2, y+1/2, z)", "(-x, y, z+1/2)", ), "hkl: h+k+l=2n, 0kl: k,l=2n, h0l: h,l=2n, hk0: h,k=2n, " "h00: h=2n, 0k0: k=2n, 00l: l=2n", ), }, "74": { "4a": ( 0, ("(0, 0, 0)", "(1/2, 1/2, 1/2)", "(0, 1/2, 0)", "(1/2, 0, 1/2)"), "hkl: k=2n", ), # wrong in ITA? "4b": ( 0, ("(0, 0, 1/2)", "(1/2, 1/2, 0)", "(0, 1/2, 1/2)", "(1/2, 0, 0)"), "hkl: k=2n", ), # wrong in ITA? "4c": ( 0, ( "(1/4, 1/4, 1/4)", "(3/4, 3/4, 3/4)", "(3/4, 1/4, 1/4)", "(1/4, 3/4, 3/4)", ), "hkl: h=2n", ), "4d": ( 0, ( "(1/4, 1/4, 3/4)", "(3/4, 3/4, 1/4)", "(3/4, 1/4, 3/4)", "(1/4, 3/4, 1/4)", ), "hkl: h=2n", ), "4e": ( 4, ( "(0, 1/4, z)", "(1/2, 3/4, z+1/2)", "(0, 3/4, -z)", "(1/2, 1/4, -z+1/2)", ), None, ), "8f": ( 1, ( "(x, 0, 0)", "(x+1/2, 1/2, 1/2)", "(-x, 1/2, 0)", "(-x+1/2, 0, 1/2)", "(-x, 0, 0)", "(-x+1/2, 1/2, 1/2)", "(x, 1/2, 0)", "(x+1/2, 0, 1/2)", ), "hkl: k=2n", ), "8g": ( 2, ( "(1/4, y, 1/4)", "(3/4, y+1/2, 3/4)", "(3/4, -y+1/2, 1/4)", "(1/4, -y, 3/4)", "(3/4, -y, 3/4)", "(1/4, -y+1/2, 1/4)", "(1/4, y+1/2, 3/4)", "(3/4, y, 1/4)", ), "hkl: h=2n", ), "8h": ( 6, ( "(0, y, z)", "(1/2, y+1/2, z+1/2)", "(0, -y+1/2, z)", "(1/2, -y, z+1/2)", "(0, y+1/2, -z)", "(1/2, y, -z+1/2)", "(0, -y, -z)", "(1/2, -y+1/2, -z+1/2)", ), None, ), "8i": ( 5, ( "(x, 1/4, z)", "(x+1/2, 3/4, z+1/2)", "(-x, 1/4, z)", "(-x+1/2, 3/4, z+1/2)", "(-x, 3/4, -z)", "(-x+1/2, 1/4, -z+1/2)", "(x, 3/4, -z)", "(x+1/2, 1/4, -z+1/2)", ), None, ), "16j": ( 7, ( "(x, y, z)", "(x+1/2, y+1/2, z+1/2)", "(-x, -y+1/2, z)", "(-x+1/2, -y, z+1/2)", "(-x, y+1/2, -z)", "(-x+1/2, y, -z+1/2)", "(x, -y, -z)", "(x+1/2, -y+1/2, -z+1/2)", "(-x, -y, -z)", "(-x+1/2, -y+1/2, -z+1/2)", "(x, y+1/2, -z)", "(x+1/2, y, -z+1/2)", "(x, -y+1/2, z)", "(x+1/2, -y, z+1/2)", "(-x, y, z)", "(-x+1/2, y+1/2, z+1/2)", ), "hkl: h+k+l=2n, 0kl: k+l=2n, h0l: h+l=2n, hk0: h,k=2n, " "h00: h=2n, 0k0: k=2n, 00l: l=2n", ), }, "75": { "1a": (4, ("(0, 0, z)",), None), "1b": (4, ("(1/2, 1/2, z)",), None), "2c": (4, ("(0, 1/2, z)", "(1/2, 0, z)"), "hkl: h+k=2n"), "4d": ( 7, ("(x, y, z)", "(-x, -y, z)", "(-y, x, z)", "(y, -x, z)"), None, ), }, "76": { "4a": ( 7, ( "(x, y, z)", "(-x, -y, z+1/2)", "(-y, x, z+1/4)", "(y, -x, z+3/4)", ), "00l: l=4n", ) }, "77": { "2a": (4, ("(0, 0, z)", "(0, 0, z+1/2)"), "hkl: l=2n"), "2b": (4, ("(1/2, 1/2, z)", "(1/2, 1/2, z+1/2)"), "hkl: l=2n"), "2c": (4, ("(0, 1/2, z)", "(1/2, 0, z+1/2)"), "hkl: h+k+l=2n"), 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