data_TaBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35
_cell_length_b   4.48
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBr
_chemical_formula_sum   'Ta2 Br2'
_cell_volume   97.77
_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  0.68  0.0  0.14  1.0
  Ta  Ta3  1  0.0  0.24  0.36  1.0
  Br  Br0  1  0.0  0.0  0.57  1.0
  Br  Br1  1  0.68  0.24  0.93  1.0

data_TaBr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.35
_cell_length_b   4.48
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TaBr
_chemical_formula_sum   'Ta2 Br2'
_cell_volume   97.77
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.34  0.88  0.89  1.0
  Br  Br1  2  0.34  0.12  0.68  1.0

Ta Ta Br Br