data_TaRu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   147.03
_cell_angle_beta   130.71
_cell_angle_gamma   60.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaRu2Br
_chemical_formula_sum   'Ta1 Ru2 Br1'
_cell_volume   63.57
_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  0.24  0.12  1.0
  Ru  Ru1  1  0.0  0.24  0.47  1.0
  Ru  Ru2  1  0.0  0.0  0.34  1.0
  Br  Br0  1  0.0  0.0  0.99  1.0

data_TaRu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   4.49
_cell_length_c   5.38
_cell_angle_alpha   114.65
_cell_angle_beta   106.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaRu2Br
_chemical_formula_sum   'Ta1 Ru2 Br1'
_cell_volume   63.57
_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  0.88  0.12  0.12  1.0
  Ru  Ru1  1  0.53  0.77  0.77  1.0
  Ru  Ru2  1  0.66  0.66  0.66  1.0
  Br  Br3  1  0.01  0.01  0.01  1.0

Ta Ru Ru Br
Ta Ru Ru Br 0 3 o o - 1 2 o o o 