data_Ta2RuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.02
_cell_length_b   4.02
_cell_length_c   7.52
_cell_angle_alpha   113.83
_cell_angle_beta   113.83
_cell_angle_gamma   56.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2RuBr
_chemical_formula_sum   'Ta2 Ru1 Br1'
_cell_volume   90.47
_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  0.07  0.0  0.28  1.0
  Ta  Ta3  1  0.56  0.0  0.41  1.0
  Ru  Ru1  1  0.81  0.0  0.34  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Ta2RuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.82
_cell_length_b   4.02
_cell_length_c   6.95
_cell_angle_alpha   81.86
_cell_angle_beta   74.04
_cell_angle_gamma   61.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2RuBr
_chemical_formula_sum   'Ta2 Ru1 Br1'
_cell_volume   90.47
_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  0.0  0.15  0.41  1.0
  Ta  Ta1  1  0.0  0.79  0.28  1.0
  Ru  Ru2  1  0.0  0.47  0.34  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Ta Ta Ru Br