data_TaBiBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.43
_cell_length_b   7.43
_cell_length_c   7.43
_cell_angle_alpha   155.19
_cell_angle_beta   136.26
_cell_angle_gamma   50.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBiBr2
_chemical_formula_sum   'Ta1 Bi1 Br2'
_cell_volume   118.35
_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  Ta3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.7  1.0
  Br  Br1  1  0.6  0.0  0.14  1.0
  Br  Br2  1  0.0  0.77  0.56  1.0

data_TaBiBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   5.53
_cell_length_c   7.43
_cell_angle_alpha   111.87
_cell_angle_beta   102.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBiBr2
_chemical_formula_sum   'Ta1 Bi1 Br2'
_cell_volume   118.35
_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  Ta0  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.0  0.7  0.7  1.0
  Br  Br2  1  0.0  0.14  0.55  1.0
  Br  Br3  1  0.23  0.79  0.79  1.0

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