data_CoMoIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.71
_cell_length_b   2.71
_cell_length_c   7.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoMoIr2
_chemical_formula_sum   'Co1 Mo1 Ir2'
_cell_volume   55.74
_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
  Co  Co0  1  0.0  0.0  0.72  1.0
  Mo  Mo3  1  0.36  0.36  0.88  1.0
  Ir  Ir1  1  0.36  0.36  0.48  1.0
  Ir  Ir2  1  0.0  0.0  0.88  1.0

data_CoMoIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   7.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CoMoIr2
_chemical_formula_sum   'Co2 Mo2 Ir4'
_cell_volume   111.48
_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
  Co  Co0  2  0.0  0.0  0.72  1.0
  Mo  Mo1  2  0.36  0.0  0.88  1.0
  Ir  Ir2  2  0.0  0.0  0.88  1.0
  Ir  Ir3  2  0.36  0.0  0.48  1.0

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