data_PCOD1532720
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B4O11        PCOD1532720 R =  0.0145
Probable space group: P 2 2 2
;
_chemical_formula_sum  "V2 B4 O11"
_cell_formula_units_Z    2
_cell_length_a          9.1609
_cell_length_b         19.1210
_cell_length_c         12.8542
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2251.60
_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
V1      0.00361   0.00246   0.36164
V2      0.00094  -0.00036   0.63128
V3      0.30836   0.00037   0.50243
V4     -0.30271  -0.00234   0.49766
B5     -0.19610   0.15455   0.49614
B6      0.20815  -0.15554   0.50580
B7      0.20989   0.15839  -0.49895
B8     -0.20261  -0.15610  -0.50212
B9      0.01364   0.15948   0.36117
B10      0.00890  -0.15273   0.36162
B11      0.00287   0.15590  -0.36134
B12     -0.00068  -0.15704  -0.36092
O1      0.00064   0.03276   0.49736
O2      0.20246  -0.00286   0.38079
O3     -0.19500  -0.00769   0.37675
O4      0.02425   0.09327   0.31904
O5      0.01035  -0.08795   0.31415
O6      0.20055   0.00076   0.62299
O7     -0.19808  -0.00239   0.61996
O8     -0.00094   0.08926   0.68011
O9      0.00088  -0.09011   0.67995
O10      0.29127  -0.09549   0.50717
O11      0.50305  -0.01043   0.52975
O12      0.28445   0.09588   0.49829
O13     -0.27306   0.09272   0.49395
O14     -0.29215  -0.09831   0.50154
O15     -0.11910   0.17312   0.40794
O16     -0.12486   0.17273   0.58693
O17      0.13530  -0.17011   0.41413
O18      0.13052  -0.17490   0.59330
O19      0.13325   0.17306  -0.40901
O20      0.13943   0.18039  -0.58821
O21     -0.12803  -0.17385  -0.41239
O22     -0.12275  -0.16810  -0.59146
#
#_symmetry_space_group_name_H-M  P 2 2 2
#_symmetry_Int_Tables_number   16
#
#   Starting Wyckoff positions:
#
#    1     2q     0.0000   0.0000   0.3713
#    2     2j     0.3298   0.0000   0.5000
#    3     4u    -0.2501   0.1641   0.4988
#    4     4u    -0.0118   0.1741   0.3581
#
#   Coordination Sequence :
#
# PCOD1532720 V2B4O11         R =  0.0145   16
#   4
#   2  2  4  4
#    5   8   8  10   6   8  10   6   8   0
#    5   9   8   7   9   8   7   9   8   0
#    3   5   7   7   7   9   8   7   9   0
#    3   5   5   8  10   6   8  10   6   0
#
#_framework_density    5.33
#
