data_PCOD1501542
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501542 R =  0.0060
Probable space group: P -6
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   12
_cell_length_a         11.7048
_cell_length_b         11.7048
_cell_length_c          8.4081
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume           997.60
_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      0.44914   0.32676  -0.00599
B2      0.66662   0.12436  -0.00418
B3      0.88484   0.54636   0.00479
B4      0.34520   0.47014  -0.00930
B5     -0.46866  -0.12283  -0.00305
B6      0.12660  -0.34643  -0.00510
B7      0.12612  -0.23173  -0.24758
B8      0.23329   0.37406  -0.26420
B9     -0.37007  -0.13612  -0.26446
B10      0.14681  -0.23275   0.25349
B11      0.24254   0.37889   0.25520
B12     -0.36077  -0.12872   0.24463
B13      0.16707  -0.01403  -0.15409
B14      0.02045   0.21548  -0.14661
B15     -0.21801  -0.20370  -0.15658
B16      0.19019  -0.01720   0.14151
B17      0.02275   0.23074   0.15273
B18     -0.20125  -0.18923   0.14566
B19      0.31344   0.22085  -0.23848
B20     -0.21421   0.09743  -0.23318
B21     -0.11338  -0.33272  -0.22747
B22      0.32050   0.21786   0.23317
B23     -0.21470   0.11369   0.22271
B24     -0.08357  -0.30841   0.24000
O1      0.44581   0.44226  -0.01120
O2      0.42212   0.25527  -0.14453
O3      0.42680   0.25764   0.13339
O4      0.55436   0.00378   0.01380
O5      0.72890   0.15708  -0.14922
O6      0.74554   0.18261   0.12642
O7      1.00115   0.54920  -0.02826
O8      0.81996   0.56779  -0.11816
O9      0.86066   0.57593   0.15458
O10      0.28361   0.46948  -0.14800
O11      0.29311   0.47176   0.13634
O12     -0.46762  -0.16675  -0.15401
O13     -0.45541  -0.18465   0.12859
O14      0.18803  -0.26252  -0.13033
O15      0.16811  -0.31027   0.14871
O16      0.16420  -0.10068  -0.26604
O17     -0.00067  -0.32336  -0.29069
O18      0.09857   0.29266  -0.26876
O19      0.30953   0.32237  -0.31595
O20     -0.30971  -0.21142  -0.26418
O21     -0.29900  -0.01008  -0.32301
O22      0.21847  -0.09861   0.22944
O23      0.02650  -0.28176   0.32755
O24      0.10719   0.30911   0.27047
O25      0.30961   0.31712   0.30607
O26     -0.27613  -0.17743   0.26305
O27     -0.31387  -0.00002   0.28986
O28      0.12685  -0.05754  -0.00179
O29      0.19649   0.11054  -0.19845
O30      0.07259   0.23478   0.00365
O31     -0.09946   0.10635  -0.17848
O32     -0.21209  -0.15419  -0.00699
O33     -0.11410  -0.21643  -0.20949
O34      0.20907   0.09806   0.20786
O35     -0.09491   0.12259   0.19517
O36     -0.09599  -0.20450   0.18563
#
#_symmetry_space_group_name_H-M  P -6
#_symmetry_Int_Tables_number  174
#
#   Starting Wyckoff positions:
#
#    1     3j     0.4374   0.3329   0.0000
#    2     3j     0.3261   0.4688   0.0000
#    3     6l     0.1272  -0.2599  -0.2841
#    4     6l     0.1588  -0.0374  -0.1442
#    5     6l     0.3080   0.2104  -0.2359
#
#   Coordination Sequence :
#
# PCOD1501542 B2O3            R =  0.0060  174
#   3
#   6 12  6
#    3   4   4   5   6   1   0   0   0   0
#    3   5   6   6   3   0   0   0   0   0
#    3   6   6   4   4   0   0   0   0   0
#
#_framework_density   24.06
#
