/usr/share/avogadro/crystals/zeolites/ITW.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_ITW
#**************************************************************************
#
# 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 10.4500(0)
_cell_length_b 15.0280(0)
_cell_length_c 8.9540(0)
_cell_angle_alpha 90.0000(0)
_cell_angle_beta 105.6400(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 0.5000 0.2266 0.0000
O2 O 0.3094 0.1641 0.7715
O3 O 0.3467 0.3367 0.8011
O4 O 0.2500 0.2500 0.0000
O5 O 0.4367 0.3895 0.2686
O6 O 0.3423 0.3661 0.5098
O7 O 0.2581 0.5000 0.3196
O8 O 0.3632 0.5000 0.7035
T1 Si 0.3516 0.2445 0.8939
T2 Si 0.3067 0.3979 0.3317
T3 Si 0.4039 0.3979 0.6863
|