/usr/share/avogadro/crystals/zeolites/RRO.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 | data_RRO
#**************************************************************************
#
# 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 7.4120(0)
_cell_length_b 8.6410(0)
_cell_length_c 17.1800(0)
_cell_angle_alpha 90.0000(0)
_cell_angle_beta 113.6780(0)
_cell_angle_gamma 90.0000(0)
_symmetry_space_group_name_H-M 'P 2/c'
_symmetry_Int_Tables_number 13
_symmetry_cell_setting monoclinic
loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'-x,+y,1/2-z'
'-x,-y,-z'
'+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 0.1272 0.7139 0.0198
O2 O 0.0000 0.0000 0.0000
O3 O 0.8328 0.7927 0.0598
O4 O 0.7814 0.7790 0.8992
O5 O 0.6829 0.5180 0.0122
O6 O 0.4834 0.2945 0.9157
O7 O 0.6796 0.4881 0.8598
O8 O 0.1313 0.6380 0.7167
O9 O 0.5000 0.7077 0.7500
O10 O 0.1412 0.4209 0.8258
T1 Si 0.9348 0.8216 0.9940
T2 Si 0.6819 0.3955 0.9415
T3 Si 0.2934 0.6540 0.6768
T4 Si 0.2769 0.3495 0.9171
T5 Si 0.0000 0.4698 0.2500
|