data_PCOD1500002
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500002 R =  0.0048
Probable space group: P 4 B M
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   14
_cell_length_a         11.5987
_cell_length_b         11.5987
_cell_length_c         18.8709
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2538.71
_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      0.62620   0.12941   0.21714
B2      0.35837   0.85835   0.22480
B3      0.86941   0.62364   0.22042
B4      0.15131   0.36047   0.22615
B5      0.48793   0.00280   0.30442
B6      0.01514   0.49914   0.30383
B7      0.49420  -0.00191   0.44946
B8      0.00558   0.49676   0.44819
B9      0.64602   0.56294   0.21873
B10     -0.64498  -0.56685   0.17257
B11     -0.55996   0.64662   0.18801
B12      0.56351  -0.64808   0.19944
B13      1.14788  -0.05361   0.19521
B14     -0.15516   1.05319   0.21650
B15     -0.05201  -0.15420   0.21474
B16      1.04600   1.15360   0.20561
B17     -0.14062   0.36119   0.52616
B18      0.14075   0.63351   0.52976
B19      0.63166  -0.13762   0.53232
B20      0.36605   0.13119   0.53846
B21      0.34749   0.54616   0.57085
B22     -0.34504  -0.55304   0.57560
B23     -0.54950   0.34192   0.57531
B24      0.55192  -0.34846   0.57429
B25      0.84964  -0.05954   0.56041
B26      0.14850   1.05541   0.56758
B27     -0.05888   0.15144   0.56650
B28      1.05690   0.84453   0.56923
O1      0.55371   0.07711   0.26484
O2      0.61259   0.24467   0.20315
O3      0.73172   0.08066   0.20333
O4      0.38642   0.74952   0.20220
O5      0.42913   0.91536   0.27134
O6      0.26089   0.91201   0.20009
O7      0.75685   0.59753   0.20451
O8      0.93223   0.55054   0.26265
O9      0.90498   0.73586   0.21296
O10      0.10278   0.43890   0.27176
O11      0.24709   0.39136   0.18789
O12      0.09102   0.26276   0.20878
O13      0.49707   0.00301   0.37690
O14     -0.00036   0.49124   0.37570
O15      0.56657  -0.07533   0.48517
O16      0.42245   0.06974   0.48691
O17     -0.06518   0.42889   0.48876
O18      0.07811   0.57428   0.48004
O19      0.55547   0.63479   0.20269
O20      0.62340   0.44676   0.22264
O21     -0.55113  -0.63766   0.18233
O22     -0.62551  -0.44994   0.17545
O23      1.06267  -0.13532   0.20084
O24      1.11902   0.06043   0.20387
O25     -0.07079   1.13568   0.21012
O26     -0.12445   0.93894   0.22005
O27     -0.10138   0.25983   0.55461
O28     -0.23857   0.41062   0.55320
O29      0.23711   0.58407   0.55898
O30      0.10080   0.73742   0.55439
O31      0.58898  -0.23893   0.55913
O32      0.73958  -0.10001   0.55110
O33      0.41478   0.23063   0.56408
O34      0.25882   0.09662   0.56056
O35      0.37194   0.43026   0.57104
O36      0.43677   0.62412   0.57099
O37     -0.36958  -0.43727   0.57675
O38     -0.43425  -0.63096   0.57750
O39      0.86948   0.05710   0.56297
O40      0.94026  -0.13543   0.56414
O41      0.12849   0.93881   0.56967
O42      0.05799   1.13200   0.56819
#
#_symmetry_space_group_name_H-M  P 4 B M
#_symmetry_Int_Tables_number  100
#
#   Coordination Sequence :
#
# PCOD1500002 B2O3            R =  0.0048  100
#   3
#   8  4 16
#    3   6  10  15  25  29  32  42  47  52
#    3   6  12  18  22  30  36  36  46  52
#    3   5   9  15  22  31  38  41  45  51
#
#_framework_density   11.03
#
