data_TaNbBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   131.29
_cell_angle_beta   131.29
_cell_angle_gamma   71.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNbBr2
_chemical_formula_sum   'Ta1 Nb1 Br2'
_cell_volume   78.59
_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  0.15  0.12  1.0
  Nb  Nb2  1  0.0  0.0  0.24  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.15  0.0  0.12  1.0

data_TaNbBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   5.22
_cell_angle_alpha   114.36
_cell_angle_beta   114.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNbBr2
_chemical_formula_sum   'Ta1 Nb1 Br2'
_cell_volume   78.59
_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  0.97  0.12  0.97  1.0
  Nb  Nb1  1  0.24  0.24  0.24  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.12  0.97  0.97  1.0

Ta Nb Br Br