data_Ba2Bi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.94
_cell_length_b   6.94
_cell_length_c   6.94
_cell_angle_alpha   138.95
_cell_angle_beta   109.92
_cell_angle_gamma   84.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Bi3
_chemical_formula_sum   'Ba2 Bi3'
_cell_volume   198.87
_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  0.43  0.0  0.84  1.0
  Ba  Ba1  1  0.0  0.98  0.29  1.0
  Bi  Bi2  1  0.0  0.0  0.0  1.0
  Bi  Bi3  1  0.0  0.63  0.13  1.0
  Bi  Bi4  1  0.43  0.35  0.0  1.0

data_Ba2Bi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.86
_cell_length_b   6.94
_cell_length_c   6.94
_cell_angle_alpha   70.08
_cell_angle_beta   69.47
_cell_angle_gamma   69.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Bi3
_chemical_formula_sum   'Ba2 Bi3'
_cell_volume   198.87
_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  0.57  0.84  1.0
  Ba  Ba1  1  0.98  0.0  0.31  1.0
  Bi  Bi2  1  0.0  0.0  0.0  1.0
  Bi  Bi3  1  0.35  0.57  0.65  1.0
  Bi  Bi4  1  0.63  0.0  0.5  1.0

Ba Ba Bi Bi Bi