data_HfRe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   3.98
_cell_length_c   5.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfRe2Ir
_chemical_formula_sum   'Hf1 Re2 Ir1'
_cell_volume   65.65
_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  0.0  0.0  1.0
  Re  Re2  1  0.4  0.99  0.24  1.0
  Re  Re3  1  0.4  0.99  0.64  1.0
  Ir  Ir1  1  0.0  0.0  0.94  1.0

data_HfRe2Ir
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.8
_cell_length_b   3.98
_cell_length_c   5.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   HfRe2Ir
_chemical_formula_sum   'Hf1 Re2 Ir1'
_cell_volume   65.65
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  1.0
  Re  Re1  1  0.4  0.0  0.24  1.0
  Re  Re2  1  0.4  0.0  0.64  1.0
  Ir  Ir3  1  0.0  0.0  0.94  1.0

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