data_HfRu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   4.52
_cell_angle_alpha   94.38
_cell_angle_beta   94.38
_cell_angle_gamma   34.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfRu2Br
_chemical_formula_sum   'Hf1 Ru2 Br1'
_cell_volume   69.21
_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
  Hf  Hf1  1  0.4  0.0  0.4  1.0
  Ru  Ru2  1  0.85  0.0  0.15  1.0
  Ru  Ru3  1  0.08  0.0  0.88  1.0
  Br  Br0  1  0.93  0.0  0.32  1.0

data_HfRu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.52
_cell_length_c   5.2
_cell_angle_alpha   94.38
_cell_angle_beta   107.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfRu2Br
_chemical_formula_sum   'Hf1 Ru2 Br1'
_cell_volume   69.21
_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
  Hf  Hf0  1  0.0  0.4  0.4  1.0
  Ru  Ru1  1  0.0  0.15  0.85  1.0
  Ru  Ru2  1  0.0  0.88  0.08  1.0
  Br  Br3  1  0.0  0.32  0.93  1.0

Hf Ru Ru Br