data_CrIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.71
_cell_length_b   9.71
_cell_length_c   9.71
_cell_angle_alpha   164.12
_cell_angle_beta   158.88
_cell_angle_gamma   26.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrIr2
_chemical_formula_sum   'Cr2 Ir4'
_cell_volume   90.32
_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  0.0  0.89  0.72  1.0
  Cr  Cr1  1  0.34  0.89  0.73  1.0
  Ir  Ir2  1  0.0  0.89  0.97  1.0
  Ir  Ir3  1  0.0  0.89  0.62  1.0
  Ir  Ir4  1  0.34  0.89  0.83  1.0
  Ir  Ir5  1  0.34  0.89  0.48  1.0

data_CrIr2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.68
_cell_length_b   3.56
_cell_length_c   9.71
_cell_angle_alpha   100.56
_cell_angle_beta   97.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CrIr2
_chemical_formula_sum   'Cr2 Ir4'
_cell_volume   90.32
_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  0.17  0.99  0.17  1.0
  Ir  Ir1  2  0.07  0.9  0.07  1.0
  Ir  Ir2  2  0.42  0.25  0.42  1.0

Cr Cr Ir Ir Ir Ir