/usr/share/avogadro/crystals/zeolites/IWW.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 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 91 92 93 94 | data_IWW
#**************************************************************************
#
# 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 41.6910(0)
_cell_length_b 12.7130(0)
_cell_length_c 12.7110(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 b a m'
_symmetry_Int_Tables_number 55
_symmetry_cell_setting orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'1/2-x,1/2+y,+z'
'1/2+x,1/2-y,+z'
'-x,-y,+z'
'-x,-y,-z'
'1/2+x,1/2-y,-z'
'1/2-x,1/2+y,-z'
'+x,+y,-z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.4099 0.8123 0.1382
O2 O 0.3794 0.9296 0.0000
O3 O 0.3477 0.8398 0.1547
O4 O 0.3864 0.9973 0.1941
O5 O 0.4264 0.6680 0.0000
O6 O 0.3880 0.6196 0.1568
O7 O 0.4487 0.6575 0.1931
O8 O 0.3575 0.5296 0.0000
O9 O 0.3258 0.6469 0.1353
O10 O 0.3485 0.4621 0.1925
O11 O 0.3084 0.7928 0.0000
O12 O 0.2870 0.7998 0.1939
O13 O 0.3971 0.7856 0.5000
O14 O 0.3406 0.8759 0.5000
O15 O 0.3891 0.9618 0.3967
O16 O 0.3955 0.5796 0.5000
O17 O 0.4410 0.6806 0.3965
O18 O 0.3390 0.6700 0.5000
O19 O 0.3472 0.4941 0.3965
O20 O 0.2950 0.7750 0.3968
O21 O 0.3233 0.3201 0.3177
O22 O 0.3856 0.3504 0.3175
O23 O 0.3426 0.0780 0.3209
O24 O 0.4017 0.1507 0.3238
O25 O 0.2394 0.8406 0.3235
O26 O 0.2898 0.9651 0.3183
O27 O 0.4545 0.4939 0.3204
O28 O 0.4983 0.6426 0.3206
O29 O 0.2934 0.3280 0.5000
O30 O 0.2877 0.1617 0.3789
O31 O 0.3154 0.0215 0.5000
O32 O 0.3952 0.2575 0.5000
O33 O 0.4438 0.2966 0.3741
O34 O 0.4766 0.4202 0.5000
T1 Si 0.3810 0.8948 0.1217
T2 Si 0.4183 0.6898 0.1219
T3 Si 0.3549 0.5647 0.1214
T4 Si 0.3172 0.7696 0.1210
T5 Si 0.3787 0.8969 0.5000
T6 Si 0.4187 0.6809 0.5000
T7 Si 0.3574 0.5587 0.5000
T8 Si 0.3174 0.7747 0.5000
T9 Si 0.3512 0.4067 0.3060
T10 Si 0.3798 0.0474 0.3084
T11 Si 0.2777 0.8453 0.3081
T12 Si 0.4606 0.6183 0.3071
T13 Si 0.2911 0.2879 0.3801
T14 Si 0.3090 0.0561 0.3799
T15 Si 0.4065 0.2635 0.3791
T16 Si 0.4691 0.3922 0.3790
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