data_CoMoIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   5.88
_cell_angle_alpha   153.35
_cell_angle_beta   153.35
_cell_angle_gamma   38.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoMoIr
_chemical_formula_sum   'Co1 Mo1 Ir1'
_cell_volume   40.91
_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  0.02  1.0
  Mo  Mo2  1  0.0  0.0  0.35  1.0
  Ir  Ir1  1  0.0  0.0  0.76  1.0

data_CoMoIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   5.88
_cell_angle_alpha   90.0
_cell_angle_beta   109.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CoMoIr
_chemical_formula_sum   'Co2 Mo2 Ir2'
_cell_volume   81.83
_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  0.02  0.0  0.02  1.0
  Mo  Mo1  2  0.35  0.0  0.35  1.0
  Ir  Ir2  2  0.26  0.5  0.76  1.0

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