/usr/share/avogadro/crystals/zeolites/USI.cif is in avogadro-data 1.2.0-3.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 | data_USI
#**************************************************************************
#
# CIF taken from the IZA-SC Database of Zeolite Structures
# Ch. Baerlocher and L.B. McCusker
# Database of Zeolite Structures: http://www.iza-structure.org/databases/
#
# All data on this site have been placed in the public domain.
# If you use this work in a scientific publication, you are obligated to
# cite its origin.
#
# The atom coordinates and the cell parameters were optimized with DLS76
# assuming a pure SiO2 composition.
#
#**************************************************************************
_cell_length_a 21.1190(0)
_cell_length_b 12.9710(0)
_cell_length_c 9.6720(0)
_cell_angle_alpha 90.0000(0)
_cell_angle_beta 108.3670(0)
_cell_angle_gamma 90.0000(0)
_symmetry_space_group_name_H-M 'C 2/m'
_symmetry_Int_Tables_number 12
_symmetry_cell_setting monoclinic
loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'1/2+x,1/2+y,+z'
'-x,+y,-z'
'1/2-x,1/2+y,-z'
'-x,-y,-z'
'1/2-x,1/2-y,-z'
'+x,-y,+z'
'1/2+x,1/2-y,+z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.6601 0.1356 0.1896
O2 O 0.7375 0.0000 0.1195
O3 O 0.7790 0.1900 0.1810
O4 O 0.6825 0.1494 0.9378
O5 O 0.8401 0.2008 0.6507
O6 O 0.7471 0.1236 0.7477
O7 O 0.8128 0.0000 0.6277
O8 O 0.7284 0.1341 0.4662
O9 O 0.5978 0.8689 0.3888
O10 O 0.6237 0.1903 0.6608
O11 O 0.5000 0.1542 0.5000
O12 O 0.5843 0.0000 0.5852
T1 Si 0.7147 0.1190 0.1068
T2 Si 0.7827 0.1145 0.6233
T3 Si 0.6610 0.8250 0.3481
T4 Si 0.5764 0.1187 0.5339
T5 Si 0.6934 0.8064 0.7914
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