/usr/share/avogadro/crystals/zeolites/UOS.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_UOS
#**************************************************************************
#
# 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 19.9050(0)
_cell_length_b 7.5460(0)
_cell_length_c 9.0680(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 a'
_symmetry_Int_Tables_number 51
_symmetry_cell_setting orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'1/2-x,-y,+z'
'-x,+y,-z'
'1/2+x,-y,-z'
'-x,-y,-z'
'1/2+x,+y,-z'
'+x,-y,+z'
'1/2-x,+y,+z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.9767 0.2657 0.3196
O2 O 0.0535 0.0000 0.2379
O3 O 0.0957 0.2228 0.4408
O4 O 0.0860 0.3259 0.1648
O5 O 0.1536 0.3258 0.6868
O6 O 0.1083 0.0000 0.6619
O7 O 0.0000 0.5000 0.0000
O8 O 0.1283 0.5000 0.9316
O9 O 0.7500 0.5000 0.1772
T1 Si 0.0529 0.2036 0.2909
T2 Si 0.0952 0.2037 0.6176
T3 Si 0.0751 0.5000 0.0650
T4 Si 0.6714 0.5000 0.2184
|