data_BaV2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38
_cell_length_b   3.86
_cell_length_c   7.85
_cell_angle_alpha   90.0
_cell_angle_beta   97.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaV2Bi
_chemical_formula_sum   'Ba1 V2 Bi1'
_cell_volume   101.63
_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  0.23  0.0  0.83  1.0
  V  V2  1  0.53  0.0  0.61  1.0
  V  V3  1  0.25  0.93  0.88  1.0
  Bi  Bi1  1  0.51  0.93  0.36  1.0

data_BaV2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   3.86
_cell_length_c   7.85
_cell_angle_alpha   90.0
_cell_angle_beta   97.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaV2Bi
_chemical_formula_sum   'Ba1 V2 Bi1'
_cell_volume   101.63
_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  0.23  0.0  0.83  1.0
  V  V1  1  0.25  0.93  0.88  1.0
  V  V2  1  0.53  0.0  0.61  1.0
  Bi  Bi3  1  0.51  0.93  0.36  1.0

Ba V V Bi
Ba V V Bi 0 2 o - o 0 1 o o o 1 3 o - o 1 2 o - o 