data_TaBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54
_cell_length_b   6.54
_cell_length_c   7.19
_cell_angle_alpha   102.53
_cell_angle_beta   102.53
_cell_angle_gamma   29.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBi
_chemical_formula_sum   'Ta3 Bi3'
_cell_volume   148.03
_cell_formula_units_Z   3
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  Ta3  1  0.51  0.0  0.82  1.0
  Ta  Ta4  1  0.12  0.0  0.65  1.0
  Ta  Ta5  1  0.36  0.0  0.63  1.0
  Bi  Bi0  1  0.63  0.0  0.23  1.0
  Bi  Bi1  1  0.18  0.0  0.94  1.0
  Bi  Bi2  1  0.43  0.0  0.57  1.0

data_TaBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   6.54
_cell_length_c   7.19
_cell_angle_alpha   102.53
_cell_angle_beta   90.0
_cell_angle_gamma   104.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBi
_chemical_formula_sum   'Ta3 Bi3'
_cell_volume   148.03
_cell_formula_units_Z   3
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  Ta0  1  0.0  0.49  0.18  1.0
  Ta  Ta1  1  0.0  0.64  0.37  1.0
  Ta  Ta2  1  0.0  0.88  0.35  1.0
  Bi  Bi3  1  0.0  0.37  0.77  1.0
  Bi  Bi4  1  0.0  0.57  0.43  1.0
  Bi  Bi5  1  0.0  0.82  0.06  1.0

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