/usr/share/avogadro/crystals/zeolites/STO.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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 | data_STO
#**************************************************************************
#
# 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 29.8860(0)
_cell_length_b 8.3900(0)
_cell_length_c 24.7310(0)
_cell_angle_alpha 90.0000(0)
_cell_angle_beta 105.0480(0)
_cell_angle_gamma 90.0000(0)
_symmetry_space_group_name_H-M 'P 2/m'
_symmetry_Int_Tables_number 10
_symmetry_cell_setting monoclinic
loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'-x,+y,-z'
'-x,-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 0.1272 0.0000 0.1995
O2 O 0.0072 0.2693 0.1761
O3 O 0.0534 0.5000 0.2384
O4 O 0.2061 0.0000 0.0239
O5 O 0.7588 0.2305 0.1632
O6 O 0.8296 0.2066 0.2515
O7 O 0.8424 0.2966 0.1545
O8 O 0.8196 0.0000 0.1691
O9 O 0.9446 0.2047 0.2303
O10 O 0.9610 0.0000 0.1567
O11 O 0.8393 0.2023 0.0519
O12 O 0.8599 0.5000 0.0818
O13 O 0.1929 0.5000 0.1338
O14 O 0.9191 0.2710 0.1226
O15 O 0.7508 0.2455 0.0052
O16 O 0.1646 0.2094 0.1453
O17 O 0.0972 0.2948 0.1900
O18 O 0.1886 0.2890 0.0538
O19 O 0.7505 0.2138 0.3366
O20 O 0.1793 0.2293 0.2551
O21 O 0.1697 0.2975 0.3556
O22 O 0.1797 0.0000 0.3275
O23 O 0.0641 0.2034 0.2738
O24 O 0.0458 0.0000 0.3465
O25 O 0.1682 0.2056 0.4570
O26 O 0.1466 0.5000 0.4247
O27 O 0.2126 0.0000 0.5321
O28 O 0.7867 0.5000 0.3551
O29 O 0.8777 0.0000 0.3240
O30 O 0.0017 0.2734 0.3277
O31 O 0.9521 0.5000 0.2668
O32 O 0.8408 0.2512 0.3592
O33 O 0.9115 0.2847 0.3152
O34 O 0.7418 0.2316 0.5015
O35 O 0.7979 0.2955 0.4382
O36 O 0.0901 0.2663 0.3815
O37 O 0.6706 0.1971 0.1589
O38 O 0.5944 0.2877 0.1842
O39 O 0.6570 0.5000 0.1773
O40 O 0.5591 0.0000 0.1816
O41 O 0.6956 0.2985 0.0704
O42 O 0.6975 0.5000 0.9893
O43 O 0.3256 0.2047 0.2321
O44 O 0.3043 0.5000 0.1990
O45 O 0.4149 0.2142 0.1179
O46 O 0.4494 0.5000 0.1440
O47 O 0.3498 0.0000 0.1140
O48 O 0.7105 0.0000 0.1032
O49 O 0.2521 0.2619 0.1495
O50 O 0.3354 0.3011 0.1350
O51 O 0.4446 0.2969 0.2235
O52 O 0.3393 0.2158 0.0345
O53 O 0.5042 0.2499 0.1629
O54 O 0.2500 0.1976 0.3431
O55 O 0.6745 0.2978 0.2609
O56 O 0.6705 0.2184 0.3622
O57 O 0.6871 0.0000 0.2939
O58 O 0.5572 0.1958 0.2640
O59 O 0.5565 0.0000 0.3467
O60 O 0.6516 0.2400 0.4594
O61 O 0.6549 0.5000 0.4008
O62 O 0.6896 0.0000 0.5239
O63 O 0.2728 0.5000 0.3600
O64 O 0.3479 0.0000 0.3150
O65 O 0.4976 0.2393 0.3245
O66 O 0.4473 0.5000 0.3056
O67 O 0.3316 0.2988 0.3351
O68 O 0.4072 0.2218 0.3052
O69 O 0.3134 0.2846 0.4334
O70 O 0.5864 0.2949 0.3676
T1 Si 0.8651 0.3174 0.1026
T2 Si 0.7989 0.1842 0.9949
T3 Si 0.1437 0.3168 0.4046
T4 Si 0.7940 0.3150 0.3724
T5 Si 0.6492 0.3198 0.1954
T6 Si 0.7012 0.3154 0.0076
T7 Si 0.3599 0.1822 0.1004
T8 Si 0.6957 0.1830 0.3134
T9 Si 0.6408 0.3145 0.3973
T10 Si 0.3532 0.1819 0.2968
T11 Si 0.2919 0.3197 0.3677
T12 Si 0.0555 0.3171 0.2196
T13 Si 0.9579 0.1857 0.1716
T14 Si 0.1996 0.3151 0.1204
T15 Si 0.1423 0.1836 0.1973
T16 Si 0.1946 0.1817 0.3204
T17 Si 0.9525 0.3157 0.2851
T18 Si 0.8649 0.1854 0.3124
T19 Si 0.7898 0.1833 0.4877
T20 Si 0.0505 0.1855 0.3324
T21 Si 0.7089 0.1815 0.1238
T22 Si 0.3043 0.3174 0.1790
T23 Si 0.3074 0.1880 0.4873
T24 Si 0.8128 0.1831 0.1847
T25 Si 0.4534 0.3154 0.1623
T26 Si 0.5536 0.1832 0.1982
T27 Si 0.4492 0.3147 0.2894
T28 Si 0.5493 0.1822 0.3258
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