/usr/share/avogadro/crystals/zeolites/SOF.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_SOF
#**************************************************************************
#
# 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 20.3320(0)
_cell_length_b 12.0850(0)
_cell_length_c 10.2750(0)
_cell_angle_alpha 90.0000(0)
_cell_angle_beta 105.2540(0)
_cell_angle_gamma 90.0000(0)
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
_symmetry_cell_setting monoclinic
loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'1/2+x,1/2+y,+z'
'-x,+y,1/2-z'
'1/2-x,1/2+y,1/2-z'
'-x,-y,-z'
'1/2-x,1/2-y,-z'
'+x,-y,1/2+z'
'1/2+x,1/2-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 0.3489 0.8008 0.3861
O2 O 0.2262 0.8861 0.3094
O3 O 0.2269 0.1218 0.1735
O4 O 0.4045 0.3962 0.3178
O5 O 0.3495 0.2062 0.2189
O6 O 0.3668 0.3652 0.0570
O7 O 0.5000 0.5000 0.0000
O8 O 0.4031 0.3864 0.8321
O9 O 0.3113 0.0493 0.0372
O10 O 0.5000 0.4857 0.7500
O11 O 0.3321 0.0049 0.2993
T1 Si 0.3054 0.0945 0.1811
T2 Si 0.3047 0.9117 0.3843
T3 Si 0.3484 0.3381 0.1968
T4 Si 0.3478 0.3319 0.8998
T5 Si 0.4511 0.4943 0.8494
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