/usr/share/avogadro/crystals/zeolites/AFR.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 | data_AFR
#**************************************************************************
#
# 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 22.3050(0)
_cell_length_b 13.5670(0)
_cell_length_c 6.9720(0)
_cell_angle_alpha 90.0000(0)
_cell_angle_beta 90.0000(0)
_cell_angle_gamma 90.0000(0)
_symmetry_space_group_name_H-M 'P m m n'
_symmetry_Int_Tables_number 59
_space_group.IT_coordinate_system_code '2'
_symmetry_cell_setting orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'1/2-x,+y,+z'
'+x,1/2-y,+z'
'1/2-x,1/2-y,+z'
'-x,-y,-z'
'1/2+x,-y,-z'
'-x,1/2+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 0.1485 0.1237 0.3146
O2 O 0.0308 0.1123 0.3118
O3 O 0.0909 0.0646 0.6227
O4 O 0.0845 0.2500 0.5139
O5 O 0.1476 0.0684 0.9533
O6 O 0.1775 0.2500 0.0439
O7 O 0.2500 0.1033 0.1271
O8 O 0.9708 0.2500 0.1287
O9 O 0.0342 0.1204 0.9353
O10 O 0.9354 0.0653 0.1106
T1 Si 0.0887 0.1376 0.4408
T2 Si 0.1809 0.1364 0.1098
T3 Si 0.9928 0.1371 0.1216
T4 Si 0.0844 0.0471 0.8501
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