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, 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-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'), '4d': (7, ('(x, y, z)', '(-x, -y, z)', '(-y, x, z+1/2)', '(y, -x, z+1/2)'), '00l: l=2n')}, '78': {'4a': (7, ('(x, y, z)', '(-x, -y, z+1/2)', '(-y, x, z+3/4)', '(y, -x, z+1/4)'), '00l: l=4n')}, '79': {'2a': (4, ('(0, 0, z)', '(1/2, 1/2, z+1/2)'), None), '4b': (4, ('(0, 1/2, z)', '(1/2, 0, z+1/2)', '(1/2, 0, z)', '(0, 1/2, z+1/2)'), 'hkl: l=2n'), '8c': (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)', '(-y, x, z)', '(-y+1/2, x+1/2, z+1/2)', '(y, -x, z)', '(y+1/2, -x+1/2, z+1/2)'), 'hkl: h+k+l=2n, hk0: h+k=2n, 0kl: k+l=2n, hhl: l=2n, ' '00l: l=2n, h00: h=2n')}, '80': {'4a': (4, ('(0, 0, z)', '(1/2, 1/2, z+1/2)', '(0, 1/2, z+1/4)', '(1/2, 0, z+3/4)'), 'hkl: l=2n+1 or 2h+l=4n'), '8b': (7, ('(x, y, z)', '(x+1/2, y+1/2, z+1/2)', '(-x+1/2, -y+1/2, z+1/2)', '(-x, -y, z)', '(-y, x+1/2, z+1/4)', '(-y+1/2, x, z+3/4)', '(y+1/2, -x, z+3/4)', '(y, -x+1/2, z+1/4)'), 'hkl: h+k+l=2n, hk0: h+k=2n, 0kl: k+l=2n, hhl: l=2n, ' '00l: l=4n, h00: h=2n')}, '81': {'1a': (0, ('(0, 0, 0)', ), None), '1b': (0, ('(0, 0, 1/2)', ), None), '1c': (0, ('(1/2, 1/2, 0)', ), None), '1d': (0, ('(1/2, 1/2, 1/2)', ), None), '2e': (4, ('(0, 0, z)', '(0, 0, -z)'), None), '2f': (4, ('(1/2, 1/2, z)', '(1/2, 1/2, -z)'), None), '2g': (4, ('(0, 1/2, z)', '(1/2, 0, -z)'), 'hk0: h+k=2n'), '4h': (7, ('(x, y, z)', '(-x, -y, z)', '(y, -x, -z)', '(-y, x, -z)'), None)}, '82': {'2a': (0, ('(0, 0, 0)', '(1/2, 1/2, 1/2)'), None), '2b': (0, ('(0, 0, 1/2)', '(1/2, 1/2, 0)'), None), '2c': (0, ('(0, 1/2, 1/4)', '(1/2, 0, 3/4)'), None), '2d': (0, ('(0, 1/2, 3/4)', '(1/2, 0, 1/4)'), None), '4e': (4, ('(0, 0, z)', '(1/2, 1/2, z+1/2)', '(0, 0, -z)', '(1/2, 1/2, -z+1/2)'), None), '4f': (4, ('(0, 1/2, z)', '(1/2, 0, z+1/2)', '(1/2, 0, -z)', '(0, 1/2, -z+1/2)'), None), '8g': (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)', '(y, -x, -z)', '(y+1/2, -x+1/2, -z+1/2)', '(-y, x, -z)', '(-y+1/2, x+1/2, -z+1/2)'), 'hkl: h+k+l=2n, hk0: h+k=2n, 0kl: k+l=2n, hhl: l=2n, ' '00l: l=2n, h00: h=2n')}, '83': {'1a': (0, ('(0, 0, 0)', ), None), '1b': (0, ('(0, 0, 1/2)', ), None), '1c': (0, ('(1/2, 1/2, 0)', ), None), '1d': (0, ('(1/2, 1/2, 1/2)', ), None), '2e': (0, ('(0, 1/2, 0)', '(1/2, 0, 0)'), 'hkl: h+k=2n'), '2f': (0, ('(0, 1/2, 1/2)', '(1/2, 0, 1/2)'), 'hkl: h+k=2n'), '2g': (4, ('(0, 0, z)', '(0, 0, -z)'), None), '2h': (4, ('(1/2, 1/2, z)', '(1/2, 1/2, -z)'), None), '4i': (4, ('(0, 1/2, z)', '(1/2, 0, z)', '(0, 1/2, -z)', '(1/2, 0, -z)'), 'hkl: h+k=2n'), '4j': (3, ('(x, y, 0)', '(-x, -y, 0)', '(-y, x, 0)', '(y, -x, 0)'), None), '4k': (3, ('(x, y, 1/2)', '(-x, -y, 1/2)', '(-y, x, 1/2)', '(y, -x, 1/2)'), None), '8l': (7, ('(x, y, z)', '(-x, -y, z)', '(-y, x, z)', '(y, -x, z)', '(-x, -y, -z)', '(x, y, -z)', '(y, -x, -z)', '(-y, x, -z)'), None)}, '84': {'2a': (0, ('(0, 0, 0)', '(0, 0, 1/2)'), 'hkl: l=2n'), '2b': (0, ('(1/2, 1/2, 0)', '(1/2, 1/2, 1/2)'), 'hkl: l=2n'), '2c': (0, ('(0, 1/2, 0)', '(1/2, 0, 1/2)'), 'hkl: h+k+l=2n'), '2d': (0, ('(0, 1/2, 1/2)', '(1/2, 0, 0)'), 'hkl: h+k+l=2n'), '2e': (0, ('(0, 0, 1/4)', '(0, 0, 3/4)'), 'hkl: l=2n'), '2f': (0, ('(1/2, 1/2, 1/4)', '(1/2, 1/2, 3/4)'), 'hkl: l=2n'), '4g': (4, ('(0, 0, z)', '(0, 0, z+1/2)', '(0, 0, -z)', '(0, 0, -z+1/2)'), 'hkl: l=2n'), '4h': (4, ('(1/2, 1/2, z)', '(1/2, 1/2, z+1/2)', '(1/2, 1/2, -z)', '(1/2, 1/2, -z+1/2)'), 'hkl: l=2n'), '4i': (4, ('(0, 1/2, z)', '(1/2, 0, z+1/2)', '(0, 1/2, -z)', '(1/2, 0, -z+1/2)'), 'hkl: h+k+l=2n'), '4j': (3, ('(x, y, 0)', '(-x, -y, 0)', '(-y, x, 1/2)', '(y, -x, 1/2)'), None), '8k': (7, ('(x, y, z)', '(-x, -y, z)', '(-y, x, z+1/2)', '(y, -x, z+1/2)', '(-x, -y, -z)', '(x, y, -z)', '(y, -x, -z+1/2)', '(-y, x, -z+1/2)'), '00l: l=2n')}, '85:1': {'2a': (0, ('(0, 0, 0)', '(1/2, 1/2, 0)'), 'hkl: h+k=2n'), '2b': (0, ('(0, 0, 1/2)', '(1/2, 1/2, 1/2)'), 'hkl: h+k=2n'), '2c': (4, ('(0, 1/2, z)', '(1/2, 0, -z)'), None), '4d': (0, ('(1/4, 1/4, 0)', '(3/4, 3/4, 0)', '(1/4, 3/4, 0)', '(3/4, 1/4, 0)'), 'hkl: h,k=2n'), '4e': (0, ('(1/4, 1/4, 1/2)', '(3/4, 3/4, 1/2)', '(1/4, 3/4, 1/2)', '(3/4, 1/4, 1/2)'), 'hkl: h,k=2n' ), '4f': (4, ('(0, 0, z)', '(1/2, 1/2, z)', '(1/2, 1/2, -z)', '(0, 0, -z)'), 'hkl: h+k=2n'), '8g': (7, ('(x, y, z)', '(-x, -y, z)', '(-y+1/2, x+1/2, z)', '(y+1/2, -x+1/2, z)', '(-x+1/2, -y+1/2, -z)', '(x+1/2, y+1/2, -z)', '(y, -x, -z)', '(-y, x, -z)'), 'hk0: h+k=2n, h00: h=2n')}, '85:2': {'2a': (0, ('(1/4, 3/4, 0)', '(3/4, 1/4, 0)'), 'n/a'), '2b': (0, ('(1/4, 3/4, 1/2)', '(3/4, 1/4, 1/2)'), 'n/a'), '2c': (4, ('(1/4, 1/4, z)', '(3/4, 3/4, -z)'), 'n/a'), '4d': (0, ('(0, 0, 0)', '(1/2, 1/2, 0)', '(1/2, 0, 0)', '(0, 1/2, 0)'), 'n/a'), '4e': (0, ('(0, 0, 1/2)', '(1/2, 1/2, 1/2)', '(1/2, 0, 1/2)', '(0, 1/2, 1/2)'), 'n/a'), '4f': (4, ('(1/4, 3/4, z)', '(3/4, 1/4, z)', '(3/4, 1/4, -z)', '(1/4, 3/4, -z)'), 'n/a'), '8g': (7, ('(x, y, z)', '(-x+1/2, -y+1/2, z)', '(-y+1/2, x, z)', '(y, -x+1/2, z)', '(-x, -y, -z)', '(x+1/2, y+1/2, -z)', '(y+1/2, -x, -z)', '(-y, x+1/2, -z)'), 'n/a')}, '86:1': {'2a': (0, ('(0, 0, 0)', '(1/2, 1/2, 1/2)'), 'hkl: h+k+l=2n'), '2b': (0, ('(0, 0, 1/2)', '(1/2, 1/2, 0)'), 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