data_Cr2MoIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.69
_cell_length_b   3.74
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2MoIr
_chemical_formula_sum   'Cr2 Mo1 Ir1'
_cell_volume   54.47
_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  0.35  0.87  0.07  1.0
  Cr  Cr1  1  0.0  0.0  0.33  1.0
  Mo  Mo3  1  0.0  0.0  0.1  1.0
  Ir  Ir2  1  0.35  0.87  0.61  1.0

data_Cr2MoIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.69
_cell_length_b   3.74
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2MoIr
_chemical_formula_sum   'Cr2 Mo1 Ir1'
_cell_volume   54.47
_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  0.33  1.0
  Cr  Cr1  1  0.35  0.87  0.07  1.0
  Mo  Mo2  1  0.0  0.0  0.1  1.0
  Ir  Ir3  1  0.35  0.87  0.61  1.0

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