data_TaRuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51
_cell_length_b   3.24
_cell_length_c   7.83
_cell_angle_alpha   90.0
_cell_angle_beta   100.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaRuBr2
_chemical_formula_sum   'Ta1 Ru1 Br2'
_cell_volume   87.52
_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  0.95  0.62  0.41  1.0
  Ru  Ru2  1  0.14  0.0  0.57  1.0
  Br  Br0  1  0.86  0.0  0.33  1.0
  Br  Br1  1  0.67  0.62  0.23  1.0

data_TaRuBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   3.51
_cell_length_c   7.83
_cell_angle_alpha   100.56
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaRuBr2
_chemical_formula_sum   'Ta1 Ru1 Br2'
_cell_volume   87.52
_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  0.38  0.05  0.59  1.0
  Ru  Ru1  1  0.0  0.86  0.43  1.0
  Br  Br2  1  0.0  0.14  0.67  1.0
  Br  Br3  1  0.38  0.33  0.77  1.0

Ta Ru Br Br