data_Ta2WBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   5.06
_cell_angle_alpha   100.97
_cell_angle_beta   100.97
_cell_angle_gamma   37.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2WBr
_chemical_formula_sum   'Ta2 W1 Br1'
_cell_volume   73.44
_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  Ta1  1  0.5  0.0  0.62  1.0
  Ta  Ta2  1  0.79  0.0  0.34  1.0
  W  W3  1  0.15  0.0  0.48  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Ta2WBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.92
_cell_length_c   5.06
_cell_angle_alpha   100.97
_cell_angle_beta   90.0
_cell_angle_gamma   108.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2WBr
_chemical_formula_sum   'Ta2 W1 Br1'
_cell_volume   73.44
_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  0.21  0.66  1.0
  Ta  Ta1  1  0.0  0.5  0.38  1.0
  W  W2  1  0.0  0.85  0.52  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Ta Ta W Br