data_TaNb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   4.54
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   93.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNb2Br
_chemical_formula_sum   'Ta1 Nb2 Br1'
_cell_volume   75.93
_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  0.82  0.0  0.76  1.0
  Nb  Nb1  1  0.64  0.27  0.51  1.0
  Nb  Nb2  1  0.03  0.27  1.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_TaNb2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.54
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   93.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNb2Br
_chemical_formula_sum   'Ta1 Nb2 Br1'
_cell_volume   75.93
_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  0.82  0.0  0.76  1.0
  Nb  Nb1  1  0.03  0.27  1.0  1.0
  Nb  Nb2  1  0.64  0.27  0.51  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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