/usr/share/avogadro/crystals/zeolites/STF.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 | data_STF
#**************************************************************************
#
# 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 14.1040(0)
_cell_length_b 18.2050(0)
_cell_length_c 7.4770(0)
_cell_angle_alpha 90.0000(0)
_cell_angle_beta 98.9890(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 0.6460 0.0000 0.6122
O2 O 0.6923 0.9279 0.3329
O3 O 0.5289 0.0000 0.3038
O4 O 0.6090 0.0722 0.8976
O5 O 0.3255 0.6748 0.3772
O6 O 0.3892 0.7950 0.2424
O7 O 0.3509 0.7945 0.5749
O8 O 0.5000 0.7218 0.5000
O9 O 0.3132 0.8194 0.9019
O10 O 0.5000 0.8234 0.0000
T1 Si 0.3984 0.8413 0.0627
T2 Si 0.3918 0.7466 0.4229
T3 Si 0.2864 0.8420 0.6917
T4 Si 0.6400 0.0000 0.3954
T5 Si 0.5838 0.0000 0.7754
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