data_CrIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22
_cell_length_b   2.69
_cell_length_c   4.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrIr
_chemical_formula_sum   'Cr2 Ir2'
_cell_volume   52.41
_cell_formula_units_Z   2
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  0.17  0.0  0.06  1.0
  Cr  Cr1  1  0.06  0.0  0.56  1.0
  Ir  Ir2  1  0.17  0.34  0.85  1.0
  Ir  Ir3  1  0.06  0.34  0.77  1.0

data_CrIr
_symmetry_space_group_name_H-M   P2
_cell_length_a   4.22
_cell_length_b   2.69
_cell_length_c   4.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   CrIr
_chemical_formula_sum   'Cr2 Ir2'
_cell_volume   52.41
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.06  0.0  0.75  1.0
  Ir  Ir1  2  0.06  0.34  0.54  1.0

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