data_CrMoIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   4.69
_cell_angle_alpha   99.64
_cell_angle_beta   99.64
_cell_angle_gamma   33.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrMoIr2
_chemical_formula_sum   'Cr1 Mo1 Ir2'
_cell_volume   56.83
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.12  0.0  0.31  1.0
  Ir  Ir1  1  0.56  0.0  0.12  1.0
  Ir  Ir2  1  0.67  0.0  0.5  1.0

data_CrMoIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   4.69
_cell_length_c   4.73
_cell_angle_alpha   99.64
_cell_angle_beta   106.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrMoIr2
_chemical_formula_sum   'Cr1 Mo1 Ir2'
_cell_volume   56.83
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.31  0.12  1.0
  Ir  Ir2  1  0.0  0.12  0.56  1.0
  Ir  Ir3  1  0.0  0.5  0.67  1.0

Cr Mo Ir Ir