data_PCOD1534312
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B16O29       PCOD1534312 R =  0.0107
Probable space group: P 4/M M M
;
_chemical_formula_sum  "V2 B16 O29"
_cell_formula_units_Z    1
_cell_length_a         12.1011
_cell_length_b         12.1011
_cell_length_c         14.1548
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2072.78
_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      0.68513   0.69186   0.12753
B2      0.32691   0.32037   0.12185
B3      0.31940   0.68569   0.12156
B4      0.69385   0.32243   0.12290
B5      0.32321   0.31608   0.87992
B6      0.68883   0.68570   0.88598
B7      0.68683   0.32527   0.87899
B8      0.32056   0.68876   0.88908
V9      0.50265   0.50306  -0.12675
V10      0.50791   0.50475   0.12619
B11      0.39884   0.17303  -0.00153
B12     -0.38590  -0.16587   0.00282
B13     -0.16509   0.39650   0.00130
B14      0.17363  -0.39278   0.00570
B15     -0.38742   0.18119   0.00380
B16      0.39770  -0.16504   0.00574
B17      0.17974   0.39095   0.00375
B18     -0.16943  -0.38845   0.00914
O1      0.60517   0.61655   0.15255
O2      0.65113   0.78921   0.08659
O3      0.78174   0.64875   0.09108
O4      0.40848   0.39358   0.14764
O5      0.35994   0.22350   0.07931
O6      0.22838   0.36162   0.08815
O7      0.39560   0.60463   0.14183
O8      0.21899   0.64803   0.08816
O9      0.35948   0.78424   0.08669
O10      0.62106   0.40637   0.14366
O11      0.79386   0.34974   0.08277
O12      0.64721   0.22674   0.08805
O13      0.39618   0.39808   0.85377
O14      0.36593   0.21834   0.91362
O15      0.22593   0.34992   0.92195
O16      0.60942   0.60937   0.86199
O17      0.65113   0.78533   0.92069
O18      0.78578   0.64770   0.92523
O19      0.60824   0.39899   0.84806
O20      0.78192   0.36796   0.91846
O21      0.64856   0.23013   0.92149
O22      0.39727   0.61064   0.86277
O23      0.22182   0.65005   0.92507
O24      0.35809   0.78851   0.92328
O25      0.47635   0.49589   0.00020
O26      0.50715   0.13807   0.00264
O27     -0.49395  -0.12976   0.00374
O28     -0.12995   0.50437   0.00911
O29      0.14150  -0.50175   0.00154
#
#_symmetry_space_group_name_H-M  P 4/M M M
#_symmetry_Int_Tables_number  123
#
#   Starting Wyckoff positions:
#
#    1     8r     0.6944   0.6944   0.1569
#    2     2h     0.5000   0.5000  -0.1112
#    3     8p     0.3688   0.1596   0.0000
#
#   Coordination Sequence :
#
# PCOD1534312 V2B16O29        R =  0.0107  123
#   3
#   8  2  8
#    3   7   7   0   0   0   0   0   0   0
#    5  12   0   0   0   0   0   0   0   0
#    3   5   6   3   0   0   0   0   0   0
#
#_framework_density    8.68
#
