/usr/share/avogadro/crystals/zeolites/AWW.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_AWW
#**************************************************************************
#
# 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 13.6340(0)
_cell_length_b 13.6340(0)
_cell_length_c 7.6270(0)
_cell_angle_alpha 90.0000(0)
_cell_angle_beta 90.0000(0)
_cell_angle_gamma 90.0000(0)
_symmetry_space_group_name_H-M 'P 4/n m m'
_symmetry_Int_Tables_number 129
_space_group.IT_coordinate_system_code '2'
_symmetry_cell_setting tetragonal
loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'1/2-y,+x,+z'
'1/2-x,1/2-y,+z'
'+y,1/2-x,+z'
'1/2-x,+y,+z'
'+y,+x,+z'
'+x,1/2-y,+z'
'1/2-y,1/2-x,+z'
'-x,-y,-z'
'1/2+y,-x,-z'
'1/2+x,1/2+y,-z'
'-y,1/2+x,-z'
'1/2+x,-y,-z'
'-y,-x,-z'
'-x,1/2+y,-z'
'1/2+y,1/2+x,-z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.5004 0.7500 0.8699
O2 O 0.4330 0.8889 0.6630
O3 O 0.3922 0.8922 0.0000
O4 O 0.5716 0.9284 0.8921
O5 O 0.1210 0.7500 0.4442
T1 Si 0.4742 0.8648 0.8560
T2 Si 0.1373 0.8627 0.5000
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