data_TaBBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   132.14
_cell_angle_beta   132.14
_cell_angle_gamma   70.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBBr2
_chemical_formula_sum   'Ta1 B1 Br2'
_cell_volume   70.51
_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  0.06  0.08  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.06  0.0  0.08  1.0
  Br  Br2  1  0.0  0.0  0.16  1.0

data_TaBBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.12
_cell_length_b   4.12
_cell_length_c   5.08
_cell_angle_alpha   113.93
_cell_angle_beta   113.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBBr2
_chemical_formula_sum   'Ta1 B1 Br2'
_cell_volume   70.51
_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  0.02  0.08  0.02  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.08  0.02  0.02  1.0
  Br  Br3  1  0.16  0.16  0.16  1.0

Ta B Br Br