data_PCOD1000004
_publ_section_title
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Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD1000004 R =  0.0074
Probable space group: P 4 B M                             
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_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   16
_cell_length_a         10.0812
_cell_length_b         10.0812
_cell_length_c         21.8255
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2218.15
_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      0.16902   0.12234   0.72783
Si2      0.83533   0.87336   0.72939
Si3      0.87845   0.16568   0.72735
Si4      0.12605   0.83044   0.72890
Si5      0.66797   0.37514   0.72805
Si6      0.33559   0.62302   0.72822
Si7      0.37620   0.33105   0.73029
Si8      0.62819   0.66542   0.72739
Si9     -0.12356   0.16784   0.87451
Si10      0.12396  -0.17015   0.87627
Si11     -0.16749  -0.12469   0.87672
Si12      0.16704   0.12231   0.87501
Si13      0.37646   0.32827   0.87706
Si14      0.62363   0.66839   0.87440
Si15      0.33128   0.61951   0.87549
Si16      0.66722   0.37856   0.87548
O1      0.28904   0.21164   0.70199
O2      0.17289   0.12625   0.80145
O3      0.02947   0.18187   0.70435
O4      0.18372  -0.02938   0.70561
O5      0.71637   0.78590   0.70113
O6      0.97499   0.81414   0.70615
O7      0.82157   1.02388   0.70551
O8      0.82871   0.87040   0.80297
O9      0.78574   0.28331   0.70173
O10      0.87509   0.17088   0.80096
O11      0.21611   0.71235   0.70159
O12      0.12900   0.82563   0.80259
O13      0.52652   0.31821   0.70585
O14      0.68691   0.52540   0.70459
O15      0.67062   0.37415   0.80179
O16      0.31824   0.47105   0.70685
O17      0.47654   0.67891   0.70486
O18      0.32844   0.62566   0.80186
O19      0.37413   0.32323   0.80359
O20      0.63028   0.67182   0.80096
O21     -0.18106   0.02774   0.89821
O22      0.02756   0.18301   0.89773
O23     -0.21276   0.28792   0.90070
O24     -0.02755  -0.18469   0.89900
O25      0.18062  -0.02864   0.89855
O26      0.21396  -0.28926   0.90259
O27     -0.28921  -0.21210   0.90243
O28      0.28797   0.20801   0.90290
O29      0.31523   0.46846   0.89864
O30      0.52836   0.31915   0.89978
O31      0.47252   0.67737   0.89811
O32      0.68493   0.52956   0.89808
#
#_symmetry_space_group_name_H-M  P 4 B M                             
#_symmetry_Int_Tables_number  100
#
#   Starting Wyckoff positions:
#
#    1     8d     0.1905   0.0901   0.7192
#    2     8d    -0.0987   0.1949   0.8836
#
#   Coordination Sequence :
#
# PCOD1000004 SiO2            R =  0.0074  100
#   1
#  16
#    4   8  13  19  24  29  35  40  45  51
#
#_framework_density    7.21
#
