data_PCOD1501543
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501543 R =  0.0051
Probable space group: P -6
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    7
_cell_length_a          7.0825
_cell_length_b          7.0825
_cell_length_c         11.3221
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume           491.86
_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     -0.01506  -0.01651   0.36485
B2      0.00404   0.00599   0.64833
B3      0.17483  -0.14885   0.23307
B4      0.14060   0.30872   0.23725
B5     -0.32748  -0.18874   0.23682
B6      0.18142  -0.13737  -0.22575
B7      0.14369   0.32291  -0.22624
B8     -0.31428  -0.19226  -0.22011
B9     -0.16586  -0.38726  -0.11656
B10      0.35753   0.20207  -0.10500
B11     -0.19686   0.15342  -0.09739
B12     -0.15053  -0.35424   0.11092
B13      0.36548   0.20239   0.11920
B14     -0.20945   0.15627   0.11972
O1      0.09657  -0.12395   0.33935
O2      0.09578   0.20492   0.34462
O3     -0.23706  -0.12848   0.34771
O4      0.12082  -0.09926   0.66555
O5      0.10980   0.22850   0.66393
O6     -0.21569  -0.10727   0.67325
O7      0.03830  -0.32233   0.16279
O8      0.34776   0.02730   0.18038
O9      0.32482   0.34886   0.17661
O10     -0.02919   0.30962   0.17931
O11     -0.30748  -0.34781   0.17875
O12     -0.35168  -0.03908   0.17130
O13      0.03592  -0.31975  -0.16434
O14      0.35035   0.03251  -0.16742
O15      0.32060   0.35157  -0.16205
O16     -0.03216   0.30696  -0.16605
O17     -0.32573  -0.38240  -0.18277
O18     -0.32475  -0.05526  -0.13818
O19     -0.20290  -0.44498   0.00020
O20      0.44590   0.24600   0.00631
O21     -0.24888   0.20800   0.00918
#
#_symmetry_space_group_name_H-M  P -6
#_symmetry_Int_Tables_number  174
#
#   Starting Wyckoff positions:
#
#    1     2g     0.0000   0.0000   0.3652
#    2     6l     0.1788  -0.1552   0.2280
#    3     6l    -0.1563  -0.3714  -0.1154
#
#   Coordination Sequence :
#
# PCOD1501543 B2O3            R =  0.0051  174
#   3
#   2  6  6
#    3   3   3   3   1   0   0   0   0   0
#    3   4   4   2   0   0   0   0   0   0
#    3   5   4   1   0   0   0   0   0   0
#
#_framework_density   28.46
#
