data_HfIr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   3.74
_cell_length_c   7.12
_cell_angle_alpha   90.0
_cell_angle_beta   101.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfIr2Br
_chemical_formula_sum   'Hf1 Ir2 Br1'
_cell_volume   81.55
_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  0.26  0.87  0.59  1.0
  Ir  Ir2  1  0.19  0.0  0.19  1.0
  Ir  Ir3  1  0.78  0.87  0.13  1.0
  Br  Br0  1  0.87  0.0  0.55  1.0

data_HfIr2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   3.74
_cell_length_c   7.12
_cell_angle_alpha   90.0
_cell_angle_beta   101.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfIr2Br
_chemical_formula_sum   'Hf1 Ir2 Br1'
_cell_volume   81.55
_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  0.26  0.87  0.59  1.0
  Ir  Ir1  1  0.19  0.0  0.19  1.0
  Ir  Ir2  1  0.78  0.87  0.13  1.0
  Br  Br3  1  0.87  0.0  0.55  1.0

Hf Ir Ir Br
Hf Ir Ir Br 0 3 - + o 1 2 - - o 