data_Co2ReIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.62
_cell_length_b   2.62
_cell_length_c   8.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2ReIr
_chemical_formula_sum   'Co2 Re1 Ir1'
_cell_volume   53.41
_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  0.39  0.0  0.15  1.0
  Co  Co1  1  0.39  0.0  0.5  1.0
  Re  Re3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.0  0.32  1.0

data_Co2ReIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.62
_cell_length_b   2.62
_cell_length_c   8.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2ReIr
_chemical_formula_sum   'Co2 Re1 Ir1'
_cell_volume   53.41
_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  0.39  0.0  0.15  1.0
  Co  Co1  1  0.39  0.0  0.5  1.0
  Re  Re2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.32  1.0

Co Co Re Ir
Co Co Re Ir 0 2 o o o 0 3 o o o 1 3 o o o 