/usr/share/avogadro/crystals/zeolites/PAR.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_PAR
#**************************************************************************
#
# 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 21.5550(0)
_cell_length_b 8.7610(0)
_cell_length_c 9.3040(0)
_cell_angle_alpha 90.0000(0)
_cell_angle_beta 91.5500(0)
_cell_angle_gamma 90.0000(0)
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
_symmetry_cell_setting monoclinic
loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'1/2+x,1/2+y,+z'
'-x,+y,1/2-z'
'1/2-x,1/2+y,1/2-z'
'-x,-y,-z'
'1/2-x,1/2-y,-z'
'+x,-y,1/2+z'
'1/2+x,1/2-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 0.0695 0.0181 0.2162
O2 O 0.0725 0.1719 0.4626
O3 O 0.1222 0.2883 0.2295
O4 O 0.1722 0.0363 0.0250
O5 O 0.2081 0.4669 0.4096
O6 O 0.2345 0.1550 0.3605
O7 O 0.2340 0.3599 0.1221
O8 O 0.0000 0.2632 0.2500
OH O 0.3523 0.2673 0.2918
T1 Si 0.0673 0.1832 0.2896
T2 Si 0.2398 0.0077 0.4621
T3 Si 0.1999 0.3162 0.2858
T4 Si 0.1161 0.0844 0.6006
|