/usr/share/avogadro/crystals/zeolites/THO.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 | data_THO
#**************************************************************************
#
# 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 14.0000(0)
_cell_length_b 7.0000(0)
_cell_length_c 6.4820(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 0.0000 0.0000 0.5000
O2 O 0.1551 0.1898 0.3818
O3 O 0.1550 0.0000 0.7368
O4 O 0.2500 0.5000 0.2635
O5 O 0.2500 0.1899 0.0268
T1 Si 0.1161 0.0000 0.5001
T2 Si 0.2500 0.2679 0.2634
T3 Si 0.2500 0.0000 0.8818
|