data_Ba2VCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.92
_cell_length_b   7.92
_cell_length_c   7.92
_cell_angle_alpha   145.79
_cell_angle_beta   145.79
_cell_angle_gamma   49.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2VCl
_chemical_formula_sum   'Ba2 V1 Cl1'
_cell_volume   156.43
_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  0.0  0.0  0.2  1.0
  Ba  Ba1  1  0.33  0.0  0.6  1.0
  V  V3  1  0.0  0.33  0.6  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_Ba2VCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   7.92
_cell_angle_alpha   107.11
_cell_angle_beta   107.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2VCl
_chemical_formula_sum   'Ba2 V1 Cl1'
_cell_volume   156.43
_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  0.4  0.0  0.73  1.0
  Ba  Ba1  1  0.8  0.0  0.8  1.0
  V  V2  1  0.73  0.33  0.73  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ba Ba V Cl
Ba Ba V Cl 0 2 o o o 0 3 o o o 0 1 o o o 