data_BaV2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   3.44
_cell_length_c   8.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaV2Bi
_chemical_formula_sum   'Ba1 V2 Bi1'
_cell_volume   98.13
_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  0.38  1.0
  V  V2  1  0.0  0.0  0.92  1.0
  V  V3  1  0.41  0.0  0.93  1.0
  Bi  Bi1  1  0.41  0.0  0.47  1.0

data_BaV2Bi
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.44
_cell_length_b   3.44
_cell_length_c   8.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaV2Bi
_chemical_formula_sum   'Ba1 V2 Bi1'
_cell_volume   98.15
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.38  1.0
  V  V1  1  0.0  0.0  0.92  1.0
  V  V2  1  0.41  0.0  0.93  1.0
  Bi  Bi3  1  0.41  0.0  0.47  1.0

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