data_PCOD3000624
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3000624 R =  0.0072
Probable space group: P 4/M B M
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   24
_cell_length_a         12.1542
_cell_length_b         12.1542
_cell_length_c         29.2475
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          4320.60
_symmetry_space_group_name_H-M   "P 1"
_symmetry_Int_Tables_number  1
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si1      0.58617   0.08433   0.05602
Si2      0.40841   0.91290   0.05545
Si3      0.90780   0.58705   0.05536
Si4      0.08632   0.41136   0.05367
Si5      0.90853   0.58635   0.94542
Si6      0.08776   0.41083   0.94398
Si7      0.58782   0.08118   0.94625
Si8      0.41013   0.90894   0.94561
Si9      0.82995   0.02787  -0.05380
Si10     -0.83197  -0.03028  -0.05708
Si11     -0.03091   0.82649  -0.05525
Si12      0.02913  -0.83133  -0.05705
Si13     -0.33207   0.53054   0.05531
Si14      1.33094   0.46579   0.05469
Si15      0.52852   1.32832   0.05595
Si16      0.46785  -0.33022   0.05632
Si17     -0.83423  -0.03148   0.05288
Si18      0.82758   0.02981   0.05606
Si19      0.02646  -0.83071   0.05276
Si20     -0.03384   0.82710   0.05461
Si21      1.33141   0.46444  -0.05533
Si22     -0.33105   0.52421  -0.05449
Si23      0.47098  -0.33379  -0.05352
Si24      0.52794   1.32373  -0.05391
O1      0.70549   0.05028   0.07553
O2      0.49632  -0.00083   0.07557
O3      0.55590   0.20609   0.07370
O4      0.58732   0.07933   0.00113
O5      0.44037   0.79204   0.07395
O6      0.41072   0.91309   0.00045
O7      0.28753   0.94696   0.07280
O8      0.99840   0.49935   0.07223
O9      0.78948   0.55163   0.07530
O10      0.94173   0.70640   0.07468
O11      0.90536   0.58910   0.00037
O12      0.20710   0.44398   0.07209
O13      0.05355   0.29056   0.07199
O14      0.08796   0.40890  -0.00115
O15      0.99970   0.50105   0.92707
O16      0.94125   0.70556   0.92548
O17      0.79042   0.54821   0.92591
O18      0.05244   0.29163   0.92465
O19      0.20872   0.44335   0.92593
O20      0.50044  -0.00609   0.92614
O21      0.70790   0.05019   0.92683
O22      0.55267   0.20128   0.92824
O23      0.44412   0.78808   0.92783
O24      0.29110   0.94276   0.92574
O25      0.82482   0.02876   0.00105
O26      0.90991   0.12385  -0.07244
O27      0.87446  -0.08916  -0.07184
O28     -0.83002  -0.02747  -0.00195
O29     -0.91358  -0.12811  -0.07230
O30     -0.87712   0.08603  -0.07576
O31     -0.03540   0.82210  -0.00033
O32      0.03088  -0.82973  -0.00208
O33     -0.32727   0.52981   0.00046
O34     -0.37693   0.41259   0.07229
O35     -0.41376   0.62599   0.07327
O36      1.33129   0.46139  -0.00030
O37      1.37358   0.58409   0.07182
O38      1.41107   0.37097   0.07435
O39      0.52381   1.32566   0.00103
O40      0.47048  -0.32975   0.00133
O41     -0.91422  -0.12869   0.06990
O42     -0.88125   0.08453   0.07109
O43      0.90840   0.12854   0.07114
O44      0.87487  -0.08716   0.07272
O45      1.37586   0.58362  -0.07101
O46      1.41288   0.36944  -0.07359
O47     -0.37538   0.40548  -0.07051
O48     -0.41293   0.62014  -0.07187
#
#_symmetry_space_group_name_H-M  P 4/M B M
#_symmetry_Int_Tables_number  127
#
#   Coordination Sequence :
#
# PCOD3000624 SiO2            R =  0.0072  127
#   2
#   8 16
#    4   9  16  20  26  35  39  43  51  58
#    4   8  14  22  28  32  38  46  51  56
#
#_framework_density    5.55
#
