/usr/share/avogadro/crystals/zeolites/CGS.cif is in avogadro-data 1.2.0-3.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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 | data_CGS
#**************************************************************************
#
# 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 8.4440(0)
_cell_length_b 14.0830(0)
_cell_length_c 15.9290(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 n m a'
_symmetry_Int_Tables_number 62
_symmetry_cell_setting orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'1/2-x,1/2+y,1/2+z'
'+x,1/2-y,+z'
'1/2-x,-y,1/2+z'
'-x,-y,-z'
'1/2+x,1/2-y,1/2-z'
'-x,1/2+y,-z'
'1/2+x,+y,1/2-z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.8839 0.2500 0.1674
O2 O 0.7298 0.1283 0.0727
O3 O 0.9750 0.0715 0.1615
O4 O 0.7086 0.1173 0.2370
O5 O 0.5601 0.3873 0.9350
O6 O 0.4330 0.4270 0.0815
O7 O 0.5008 0.2500 0.0424
O8 O 0.0352 0.5335 0.2942
O9 O 0.2330 0.5330 0.1664
T1 Si 0.8245 0.1417 0.1596
T2 Si 0.5558 0.3589 0.0329
T3 Si 0.1128 0.4695 0.2212
T4 Si 0.4104 0.9734 0.1296
|