data_PCOD1532301
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
VBO4           PCOD1532301 R =  0.0144
Probable space group: P 63/M C M
;
_chemical_formula_sum  "V B O4"
_cell_formula_units_Z   12
_cell_length_a         12.5912
_cell_length_b         12.5912
_cell_length_c         15.0453
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2065.70
_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      0.14261   0.59062   0.25058
V2      0.40511   0.55527   0.24990
V3      0.43930   0.85208   0.24829
V4      0.84987   0.40817   0.75067
V5      0.59147   0.44962   0.74881
V6      0.54961   0.14983   0.74843
V7      0.59058   0.14447   0.24437
V8      0.54786   0.40222   0.25073
V9      0.84857   0.44501   0.24633
V10      0.40279   0.85486   0.74848
V11      0.44378   0.59565   0.74646
V12      0.14423   0.55484   0.75159
B13      0.45891  -0.00452   0.08543
B14     -0.00052   0.46579   0.08708
B15     -0.47631  -0.47938   0.08789
B16     -0.47159   0.00511   0.58720
B17      0.00201  -0.47116   0.58881
B18      0.46753   0.47047   0.58607
B19     -0.00797   0.47259   0.41168
B20      0.47962   0.00415   0.41053
B21     -0.47035  -0.46817   0.41100
B22     -0.00495  -0.47109  -0.08686
B23     -0.47800   0.00458  -0.08943
B24      0.47175   0.47886  -0.08936
O1      0.24959   0.53175   0.25417
O2      0.27351   0.74649   0.25206
O3      0.10533   0.53046   0.13648
O4      0.10064   0.53501   0.36524
O5     -0.00383   0.59029   0.24662
O6      0.46393   0.72111   0.24769
O7      0.40491   0.40881   0.25185
O8      0.47031   0.57335   0.13786
O9      0.46715   0.57687   0.36321
O10      0.58720   0.99652   0.24399
O11      0.41719   0.88873   0.13373
O12      0.42798   0.89605   0.36296
O13      0.74557   0.47012   0.75076
O14      0.71605   0.25356   0.74874
O15      0.99685   0.40930   0.75191
O16      0.89571   0.47295   0.63832
O17      0.88731   0.46211   0.86618
O18      0.52878   0.28338   0.75232
O19      0.58988   0.59512   0.74549
O20      0.53172   0.42811   0.63467
O21      0.53890   0.43799   0.86423
O22      0.56566   0.11307   0.63275
O23      0.40465   0.00221   0.74863
O24      0.56465   0.11308   0.86433
O25      0.52757   0.24797   0.24702
O26      0.74457   0.27854   0.24829
O27      0.52768   0.10349   0.13123
O28      0.54373   0.11016   0.36144
O29      0.71439   0.46489   0.24728
O30      0.55955   0.44864   0.13350
O31      0.57064   0.46529   0.36399
O32      0.89105   0.42462   0.13313
O33      0.88634   0.43187   0.36254
O34      0.46432   0.74997   0.74633
O35      0.24839   0.72131   0.74865
O36      0.46250   0.89799   0.63454
O37      0.46821   0.89848   0.86078
O38      0.27753   0.53357   0.74977
O39      0.42248   0.53338   0.63326
O40      0.43173   0.54577   0.86288
O41      0.11023   0.56657   0.63426
O42      0.10183   0.57678   0.86416
O43      0.47933  -0.00394  -0.00415
O44     -0.00019   0.49587  -0.00066
O45     -0.51352  -0.50758   0.00102
O46     -0.48549   0.00332   0.49670
O47     -0.00613  -0.50114   0.50034
O48      0.49860   0.50166   0.49861
#
#_symmetry_space_group_name_H-M  P 63/M C M
#_symmetry_Int_Tables_number  193
#
#   Starting Wyckoff positions:
#
#    1    12j     0.1550   0.6125   0.2500
#    2    12k     0.4394   0.0000   0.0849
#
#   Coordination Sequence :
#
# PCOD1532301 VBO4            R =  0.0144  193
#   2
#  12 12
#    5  10  18  34  50  74 101 134 167 208
#    3   7  18  27  47  70  99 127 166 205
#
#_framework_density   11.62
#
