data_HfMgIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   5.11
_cell_angle_alpha   103.3
_cell_angle_beta   103.3
_cell_angle_gamma   38.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMgIr2
_chemical_formula_sum   'Hf1 Mg1 Ir2'
_cell_volume   67.32
_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  0.76  0.0  0.48  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.3  0.0  0.2  1.0
  Ir  Ir2  1  0.22  0.0  0.75  1.0

data_HfMgIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.65
_cell_length_c   5.11
_cell_angle_alpha   103.3
_cell_angle_beta   90.0
_cell_angle_gamma   109.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMgIr2
_chemical_formula_sum   'Hf1 Mg1 Ir2'
_cell_volume   67.32
_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  0.24  0.52  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.7  0.8  1.0
  Ir  Ir3  1  0.0  0.78  0.25  1.0

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