data_CrInIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   133.51
_cell_angle_beta   133.51
_cell_angle_gamma   67.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrInIr2
_chemical_formula_sum   'Cr1 In1 Ir2'
_cell_volume   61.01
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  In  In1  1  0.94  0.0  0.03  1.0
  Ir  Ir2  1  0.0  0.0  0.07  1.0
  Ir  Ir3  1  0.0  0.94  0.03  1.0

data_CrInIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   4.91
_cell_angle_alpha   113.25
_cell_angle_beta   113.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrInIr2
_chemical_formula_sum   'Cr1 In1 Ir2'
_cell_volume   61.01
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  In  In1  1  0.97  0.0  0.9  1.0
  Ir  Ir2  1  0.9  0.94  0.9  1.0
  Ir  Ir3  1  0.93  0.0  0.93  1.0

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