data_PCOD1500643
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500643 R =  0.0035
Probable space group: P M M 2
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    6
_cell_length_a         19.6906
_cell_length_b         12.1572
_cell_length_c          4.7386
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1134.33
_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      0.16952   0.38834   0.35284
B2      0.82351   0.61171   0.37115
B3      0.18120   0.61315   0.35400
B4      0.82522   0.38632   0.38679
B5      0.15956   0.27848   0.85299
B6     -0.15505  -0.28365   0.86634
B7      0.15907  -0.28137   0.85190
B8     -0.14908   0.28285   0.88796
B9     -0.06629  -0.11084   0.83530
B10      0.07164   0.10663   0.80940
B11     -0.06374   0.10624   0.85571
B12      0.06948  -0.11030   0.80856
O1      0.17624   0.50066   0.35860
O2      0.17170   0.32985   0.60000
O3      0.17228   0.33382   0.09965
O4      0.82177   0.49895   0.37539
O5      0.82245   0.66895   0.62061
O6      0.83270   0.66608   0.12045
O7      0.17866   0.67085   0.60269
O8      0.17456   0.66833   0.10286
O9      0.83266   0.33465   0.64245
O10      0.83189   0.32682   0.14246
O11      0.11961   0.18600   0.85914
O12     -0.11412  -0.19230   0.85524
O13      0.11649  -0.19207   0.84860
O14     -0.11083   0.18871   0.87933
O15     -0.08430  -0.00175   0.84780
O16      0.00158  -0.13576   0.81456
O17      0.00386   0.13205   0.83034
O18      0.08983  -0.00244   0.80640
#
#_symmetry_space_group_name_H-M  P M M 2
#_symmetry_Int_Tables_number   25
#
#   Coordination Sequence :
#
# PCOD1500643 B2O3            R =  0.0035   25
#   3
#   4  4  4
#    3   6  10  16  24  30  35  41   0   0
#    3   6  10  16  24  30  35  40   0   0
#    3   5   9  17  25  30  34  39   0   0
#
#_framework_density   10.58
#
