data_[Ba6V2P6]
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
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [20.9762]
_cell_length_b [5.9490]
_cell_length_c [8.7809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ba3VP3]
_chemical_formula_sum '[Ba6 V2 P6]'
_cell_volume [1095.7439]
_cell_formula_units_Z [2]
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  4  0.3575  0.0000  0.5418  1
  Ba  Ba1  2  0.5000  0.0000  0.1934  1
  V  V2  2  0.5000  0.0000  0.8206  1
  P  P3  4  0.3906  0.0000  0.8926  1
  P  P4  2  0.5000  0.0000  0.5601  1
]