data_HfMo2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   137.5
_cell_angle_beta   137.5
_cell_angle_gamma   61.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMo2Ir
_chemical_formula_sum   'Hf1 Mo2 Ir1'
_cell_volume   67.76
_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
  Mo  Mo2  1  0.0  0.93  0.28  1.0
  Mo  Mo3  1  0.93  0.0  0.28  1.0
  Ir  Ir1  1  0.0  0.0  0.56  1.0

data_HfMo2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   120.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfMo2Ir
_chemical_formula_sum   'Hf2 Mo4 Ir2'
_cell_volume   135.51
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Mo  Mo1  4  0.04  0.04  0.36  1.0
  Ir  Ir2  2  0.0  0.0  0.56  1.0

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