data_[Ba1V3O6]
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 [5.3915]
_cell_length_b [5.4631]
_cell_length_c [5.6522]
_cell_angle_alpha [62.8320]
_cell_angle_beta [89.6531]
_cell_angle_gamma [60.5586]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaV3O6]
_chemical_formula_sum '[Ba1 V3 O6]'
_cell_volume [123.7576]
_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  0.8910  0.2103  0.6741  1
  V  V1  1  0.1497  0.7008  0.4353  1
  V  V2  1  0.3412  0.2988  0.0378  1
  V  V3  1  0.6495  0.6988  0.9703  1
  O  O4  1  0.0823  0.1861  0.2062  1
  O  O5  1  0.3639  0.1866  0.7541  1
  O  O6  1  0.4043  0.5475  0.2162  1
  O  O7  1  0.4350  0.6067  0.7511  1
  O  O8  1  0.7522  0.8712  0.2026  1
  O  O9  1  0.9308  0.6931  0.7523  1
]