/usr/share/avogadro/crystals/zeolites/RUT.cif is in avogadro-data 1.2.0-3.
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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 | data_RUT
#**************************************************************************
#
# 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 13.2240(0)
_cell_length_b 13.2860(0)
_cell_length_c 12.4540(0)
_cell_angle_alpha 90.0000(0)
_cell_angle_beta 114.8420(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 0.1619 0.1440 0.0040
O2 O 0.3031 0.0000 0.1171
O3 O 0.3765 0.1822 0.1081
O4 O 0.2654 0.1475 0.2364
O5 O 0.3386 0.0000 0.3906
O6 O 0.3908 0.1870 0.4606
O7 O 0.1851 0.1232 0.3953
O8 O 0.0182 0.1685 0.1935
O9 O 0.0144 0.0000 0.3022
O10 O 0.9905 0.1733 0.3906
O11 O 0.0000 0.2609 0.0000
T1 Si 0.2766 0.1183 0.1164
T2 Si 0.2951 0.1147 0.3708
T3 Si 0.0520 0.1163 0.3206
T4 Si 0.9328 0.2228 0.0743
T5 Si 0.0000 0.2432 0.5000
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