data_[Ba1V8O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  V  1.6300  1.3500  0.7775
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.7802]
_cell_length_b [7.3974]
_cell_length_c [7.4006]
_cell_angle_alpha [87.8088]
_cell_angle_beta [78.7289]
_cell_angle_gamma [78.7464]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaV8O16]
_chemical_formula_sum '[Ba1 V8 O16]'
_cell_volume [304.3673]
_cell_formula_units_Z [1]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Ba  Ba0  1  0.2123  0.0001  0.0006  1
  V  V1  1  0.0813  0.1851  0.4817  1
  V  V2  1  0.1751  0.4819  0.8152  1
  V  V3  1  0.3229  0.5173  0.1850  1
  V  V4  1  0.4154  0.8155  0.5168  1
  V  V5  1  0.5840  0.1820  0.4743  1
  V  V6  1  0.6740  0.4740  0.8178  1
  V  V7  1  0.8205  0.5267  0.1818  1
  V  V8  1  0.9111  0.8174  0.5271  1
  O  O9  1  0.0776  0.6473  0.0441  1
  O  O10  1  0.0796  0.3744  0.2938  1
  O  O11  1  0.0994  0.9558  0.6474  1
  O  O12  1  0.2264  0.7061  0.3746  1
  O  O13  1  0.2692  0.2945  0.6255  1
  O  O14  1  0.3950  0.0447  0.3532  1
  O  O15  1  0.4161  0.6259  0.7052  1
  O  O16  1  0.4174  0.3532  0.9561  1
  O  O17  1  0.5725  0.6446  0.0440  1
  O  O18  1  0.5812  0.3776  0.2962  1
  O  O19  1  0.5944  0.9560  0.6443  1
  O  O20  1  0.7299  0.7042  0.3770  1
  O  O21  1  0.7673  0.2952  0.6227  1
  O  O22  1  0.9013  0.0436  0.3549  1
  O  O23  1  0.9156  0.6222  0.7048  1
  O  O24  1  0.9232  0.3547  0.9559  1
]