data_PCOD1500417
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500417 R =  0.0045
Probable space group: P 6 M M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    9
_cell_length_a         12.9362
_cell_length_b         12.9362
_cell_length_c         10.0385
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1454.83
_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
B1      0.39560  -0.00031   0.69547
B2      0.00126   0.39450   0.70481
B3      0.60287   0.60498   0.70320
B4      0.60784   0.00020   0.70495
B5     -0.00087   0.60562   0.70447
B6      0.39241   0.39219   0.70332
B7      0.19182  -0.18783   0.77887
B8      0.18907   0.37910   0.79536
B9     -0.37598  -0.18835   0.79406
B10     -0.19131   0.19277   0.79126
B11     -0.18945  -0.37236   0.78019
B12      0.37527   0.18799   0.77842
B13     -0.12521   0.12287   1.01363
B14     -0.11727  -0.23175   1.00121
B15      0.23424   0.12159   1.00052
B16      0.12247  -0.11715   0.99946
B17      0.11502   0.24097   1.01410
B18     -0.24034  -0.11672   1.01716
O1      0.50173  -0.00039   0.69626
O2      0.29104  -0.10689   0.70959
O3      0.39602   0.10422   0.72045
O4     -0.00138   0.49926   0.70327
O5      0.10765   0.39758   0.72725
O6     -0.10362   0.28907   0.72366
O7      0.49639   0.49996   0.71140
O8      0.60440   0.71007   0.72916
O9      0.70781   0.60277   0.71383
O10      0.60697  -0.10473   0.72941
O11      0.71184   0.10659   0.72327
O12      0.10570   0.71040   0.71799
O13     -0.10604   0.60583   0.72263
O14      0.28602   0.38731   0.73006
O15      0.39761   0.28876   0.70949
O16      0.16796  -0.15662   0.90096
O17      0.16057   0.33079   0.92095
O18     -0.32551  -0.16392   0.91866
O19     -0.16721   0.16726   0.91635
O20     -0.16577  -0.31454   0.90059
O21      0.31409   0.16361   0.89664
O22     -0.00514   0.18392   1.04109
O23     -0.18939   0.00321   1.04314
O24      0.00252  -0.18245   1.02754
O25     -0.17456  -0.17173   1.04101
O26      0.18213   0.00234   1.03093
O27      0.17728   0.18252   1.03808
#
#_symmetry_space_group_name_H-M  P 6 M M
#_symmetry_Int_Tables_number  183
#
#   Coordination Sequence :
#
# PCOD1500417 B2O3            R =  0.0045  183
#   3
#   6  6  6
#    3   6  10  14  16  19  24  27  32  36
#    3   6   8  13  17  18  22  27  29  36
#    3   6   7   9  14  20  24  24  25  29
#
#_framework_density   12.37
#
