data_Ta2NbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   137.33
_cell_angle_beta   137.33
_cell_angle_gamma   61.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2NbBr
_chemical_formula_sum   'Ta2 Nb1 Br1'
_cell_volume   73.75
_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  Ta2  1  0.0  0.0  0.68  1.0
  Ta  Ta3  1  0.0  0.99  0.34  1.0
  Nb  Nb1  1  0.99  0.0  0.34  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Ta2NbBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   5.46
_cell_angle_alpha   111.33
_cell_angle_beta   111.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2NbBr
_chemical_formula_sum   'Ta2 Nb1 Br1'
_cell_volume   73.75
_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  0.32  0.0  0.32  1.0
  Ta  Ta1  1  0.65  0.99  0.65  1.0
  Nb  Nb2  1  0.66  0.0  0.65  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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