data_TaBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.82
_cell_length_b   3.82
_cell_length_c   7.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBi
_chemical_formula_sum   'Ta2 Bi2'
_cell_volume   109.69
_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
  Ta  Ta2  1  0.91  0.91  0.0  1.0
  Ta  Ta3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.91  0.0  0.4  1.0
  Bi  Bi1  1  0.0  0.91  0.12  1.0

data_TaBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   7.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaBi
_chemical_formula_sum   'Ta4 Bi4'
_cell_volume   219.39
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ta  Ta0  4  0.45  0.45  0.0  1.0
  Bi  Bi1  2  0.0  0.0  0.12  1.0
  Bi  Bi2  2  0.41  0.5  0.4  1.0

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