data_Ta2MoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   4.13
_cell_length_c   6.04
_cell_angle_alpha   90.0
_cell_angle_beta   102.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2MoBr
_chemical_formula_sum   'Ta2 Mo1 Br1'
_cell_volume   75.41
_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  0.51  0.06  0.2  1.0
  Ta  Ta3  1  0.31  0.06  0.69  1.0
  Mo  Mo1  1  0.36  0.0  0.95  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Ta2MoBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.13
_cell_length_c   6.04
_cell_angle_alpha   90.0
_cell_angle_beta   102.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2MoBr
_chemical_formula_sum   'Ta2 Mo1 Br1'
_cell_volume   75.41
_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  0.31  0.06  0.69  1.0
  Ta  Ta1  1  0.51  0.06  0.2  1.0
  Mo  Mo2  1  0.36  0.0  0.95  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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