data_TaBiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.1
_cell_length_b   7.1
_cell_length_c   7.1
_cell_angle_alpha   153.43
_cell_angle_beta   153.43
_cell_angle_gamma   37.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBiBr
_chemical_formula_sum   'Ta1 Bi1 Br1'
_cell_volume   71.63
_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
  Ta  Ta2  1  0.0  0.0  0.33  1.0
  Bi  Bi0  1  0.0  0.0  0.08  1.0
  Br  Br1  1  0.0  0.0  0.45  1.0

data_TaBiBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   7.1
_cell_angle_alpha   90.0
_cell_angle_beta   108.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaBiBr
_chemical_formula_sum   'Ta2 Bi2 Br2'
_cell_volume   143.26
_cell_formula_units_Z   2
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  2  0.0  0.0  0.67  1.0
  Bi  Bi1  2  0.0  0.0  0.92  1.0
  Br  Br2  2  0.0  0.0  0.55  1.0

Ta Bi Br