/usr/share/avogadro/crystals/zeolites/RTH.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 58 | data_RTH
#**************************************************************************
#
# 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 9.7620(0)
_cell_length_b 20.5300(0)
_cell_length_c 9.9960(0)
_cell_angle_alpha 90.0000(0)
_cell_angle_beta 96.8970(0)
_cell_angle_gamma 90.0000(0)
_symmetry_space_group_name_H-M 'C 2/m'
_symmetry_Int_Tables_number 12
_symmetry_cell_setting monoclinic
loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'1/2+x,1/2+y,+z'
'-x,+y,-z'
'1/2-x,1/2+y,-z'
'-x,-y,-z'
'1/2-x,1/2-y,-z'
'+x,-y,+z'
'1/2+x,1/2-y,+z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.1595 0.2940 0.3234
O2 O 0.0000 0.3349 0.5000
O3 O 0.9706 0.3830 0.2551
O4 O 0.8967 0.2621 0.2959
O5 O 0.2541 0.0915 0.0804
O6 O 0.4379 0.0000 0.1501
O7 O 0.5000 0.0984 0.0000
O8 O 0.2949 0.3262 0.1211
O9 O 0.1767 0.2113 0.1257
O10 O 0.0000 0.1286 0.0000
T1 Si 0.0066 0.3183 0.3436
T2 Si 0.4157 0.0766 0.1214
T3 Si 0.2571 0.2673 0.2165
T4 Si 0.1589 0.1514 0.0212
|