data_CrMo2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.71
_cell_length_b   2.71
_cell_length_c   8.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrMo2Ir
_chemical_formula_sum   'Cr1 Mo2 Ir1'
_cell_volume   58.74
_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  Mo2  1  0.35  0.35  0.03  1.0
  Mo  Mo3  1  0.35  0.35  0.99  1.0
  Ir  Ir1  1  0.0  0.0  0.01  1.0

data_CrMo2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   8.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrMo2Ir
_chemical_formula_sum   'Cr2 Mo4 Ir2'
_cell_volume   117.48
_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
  Cr  Cr0  2  0.0  0.0  0.0  1.0
  Mo  Mo1  2  0.35  0.0  0.03  1.0
  Mo  Mo2  2  0.35  0.0  0.99  1.0
  Ir  Ir3  2  0.0  0.0  0.01  1.0

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