/usr/share/avogadro/crystals/zeolites/IWV.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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 | data_IWV
#**************************************************************************
#
# 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 27.8260(250)
_cell_length_b 26.0810(170)
_cell_length_c 13.9440(120)
_cell_angle_alpha 90.0000(0)
_cell_angle_beta 90.0000(700)
_cell_angle_gamma 90.0000(0)
_symmetry_space_group_name_H-M 'F m m m'
_symmetry_Int_Tables_number 69
_symmetry_cell_setting orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'+x,1/2+y,1/2+z'
'1/2+x,1/2+y,+z'
'1/2+x,+y,1/2+z'
'-x,+y,+z'
'-x,1/2+y,1/2+z'
'1/2-x,1/2+y,+z'
'1/2-x,+y,1/2+z'
'+x,-y,+z'
'+x,1/2-y,1/2+z'
'1/2+x,1/2-y,+z'
'1/2+x,-y,1/2+z'
'-x,-y,+z'
'-x,1/2-y,1/2+z'
'1/2-x,1/2-y,+z'
'1/2-x,-y,1/2+z'
'-x,-y,-z'
'-x,1/2-y,1/2-z'
'1/2-x,1/2-y,-z'
'1/2-x,-y,1/2-z'
'+x,-y,-z'
'+x,1/2-y,1/2-z'
'1/2+x,1/2-y,-z'
'1/2+x,-y,1/2-z'
'-x,+y,-z'
'-x,1/2+y,1/2-z'
'1/2-x,1/2+y,-z'
'1/2-x,+y,1/2-z'
'+x,+y,-z'
'+x,1/2+y,1/2-z'
'1/2+x,1/2+y,-z'
'1/2+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 0.0887 0.0920 0.1824
O2 O 0.1699 0.0979 0.0936
O3 O 0.1587 0.1524 0.2479
O4 O 0.1671 0.0506 0.2570
O5 O 0.2500 0.0000 0.2500
O6 O 0.3047 0.0000 0.0946
O7 O 0.0603 0.0000 0.1337
O8 O 0.0708 0.0703 0.0000
O9 O 0.0000 0.0773 0.1239
O10 O 0.3068 0.1910 0.9033
O11 O 0.2345 0.1513 0.0000
O12 O 0.2500 0.2500 0.0000
O13 O 0.2500 0.1795 0.2500
O14 O 0.3170 0.2500 0.2500
O15 O 0.2386 0.0505 0.0000
T1 Si 0.1457 0.0985 0.1983
T2 Si 0.0551 0.0601 0.1095
T3 Si 0.3030 0.1936 0.2120
T4 Si 0.2755 0.1948 0.0000
T5 Si 0.2034 0.0994 0.0000
T6 Si 0.3042 0.0000 0.2101
T7 Si 0.2716 0.0000 0.0000
|