data_Ba2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.67
_cell_length_b   16.67
_cell_length_c   16.67
_cell_angle_alpha   164.66
_cell_angle_beta   164.66
_cell_angle_gamma   21.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Bi
_chemical_formula_sum   'Ba4 Bi2'
_cell_volume   324.36
_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  0.22  0.89  0.13  1.0
  Ba  Ba1  1  0.0  0.34  0.24  1.0
  Ba  Ba2  1  0.22  0.89  0.47  1.0
  Ba  Ba3  1  0.0  0.34  0.9  1.0
  Bi  Bi4  1  0.0  0.11  0.31  1.0
  Bi  Bi5  1  0.22  0.11  0.06  1.0

data_Ba2Bi
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   16.67
_cell_angle_alpha   97.67
_cell_angle_beta   97.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ba2Bi
_chemical_formula_sum   'Ba4 Bi2'
_cell_volume   324.36
_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  0.33  0.99  0.6  1.0
  Ba  Ba1  2  0.33  0.67  0.06  1.0
  Bi  Bi2  2  0.26  0.37  0.76  1.0

Ba Ba Ba Ba Bi Bi
Ba Ba Ba Ba Bi Bi 0 1 o o - 0 1 o + o 0 4 o + o 1 5 o o o 2 4 o + o 3 5 o o + 