data_CuIrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   148.44
_cell_angle_beta   139.92
_cell_angle_gamma   51.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuIrCl2
_chemical_formula_sum   'Cu1 Ir1 Cl2'
_cell_volume   81.78
_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
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.62  1.0
  Cl  Cl0  1  0.7  0.0  0.99  1.0
  Cl  Cl1  1  0.0  0.14  0.63  1.0

data_CuIrCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   4.28
_cell_length_c   6.25
_cell_angle_alpha   110.04
_cell_angle_beta   105.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuIrCl2
_chemical_formula_sum   'Cu1 Ir1 Cl2'
_cell_volume   81.78
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.38  0.38  0.38  1.0
  Cl  Cl2  1  0.37  0.51  0.51  1.0
  Cl  Cl3  1  0.71  0.01  0.71  1.0

Cu Ir Cl Cl
Cu Ir Cl Cl 0 2 - o - 1 3 o o o 