data_ReMo2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76
_cell_length_b   3.96
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   91.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReMo2Ir
_chemical_formula_sum   'Re1 Mo2 Ir1'
_cell_volume   61.62
_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
  Re  Re3  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.38  0.98  0.22  1.0
  Mo  Mo2  1  0.28  0.98  0.41  1.0
  Ir  Ir0  1  0.94  0.0  0.81  1.0

data_ReMo2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   3.96
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   91.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReMo2Ir
_chemical_formula_sum   'Re1 Mo2 Ir1'
_cell_volume   61.62
_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
  Re  Re0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.28  0.98  0.41  1.0
  Mo  Mo2  1  0.38  0.98  0.22  1.0
  Ir  Ir3  1  0.94  0.0  0.81  1.0

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