data_BaTaBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47
_cell_length_b   6.47
_cell_length_c   6.47
_cell_angle_alpha   145.53
_cell_angle_beta   118.06
_cell_angle_gamma   72.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaBi2
_chemical_formula_sum   'Ba1 Ta1 Bi2'
_cell_volume   132.97
_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  0.0  1.0
  Ta  Ta3  1  0.0  0.0  0.21  1.0
  Bi  Bi1  1  0.0  0.33  0.15  1.0
  Bi  Bi2  1  0.92  0.0  0.06  1.0

data_BaTaBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   6.47
_cell_length_c   6.47
_cell_angle_alpha   61.94
_cell_angle_beta   72.77
_cell_angle_gamma   72.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaBi2
_chemical_formula_sum   'Ba1 Ta1 Bi2'
_cell_volume   132.97
_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  0.0  1.0
  Ta  Ta1  1  0.21  0.0  0.79  1.0
  Bi  Bi2  1  0.14  0.92  0.94  1.0
  Bi  Bi3  1  0.15  0.0  0.18  1.0

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