data_BaBi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.99
_cell_length_b   6.99
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBi3
_chemical_formula_sum   'Ba2 Bi6'
_cell_volume   307.89
_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  1  0.29  0.04  0.63  1.0
  Ba  Ba1  1  0.29  0.96  0.88  1.0
  Bi  Bi2  1  0.29  0.56  0.88  1.0
  Bi  Bi3  1  0.29  0.44  0.63  1.0
  Bi  Bi4  1  0.49  0.15  0.88  1.0
  Bi  Bi5  1  0.09  0.85  0.63  1.0
  Bi  Bi6  1  0.09  0.15  0.88  1.0
  Bi  Bi7  1  0.49  0.85  0.63  1.0

data_BaBi3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.5
_cell_length_b   6.99
_cell_length_c   6.99
_cell_angle_alpha   104.27
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaBi3
_chemical_formula_sum   'Ba2 Bi6'
_cell_volume   307.89
_cell_formula_units_Z   2
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  2  0.37  -0.0  0.04  1.0
  Bi  Bi1  2  0.37  0.0  0.44  1.0
  Bi  Bi2  2  0.37  0.2  0.85  1.0
  Bi  Bi3  2  0.37  0.8  0.85  1.0

Ba Ba Bi Bi Bi Bi Bi Bi