data_Cu2IrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   3.07
_cell_length_c   6.57
_cell_angle_alpha   90.0
_cell_angle_beta   94.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2IrCl
_chemical_formula_sum   'Cu2 Ir1 Cl1'
_cell_volume   59.63
_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  Cu1  1  0.69  0.53  0.81  1.0
  Cu  Cu2  1  0.72  0.53  0.74  1.0
  Ir  Ir3  1  0.21  0.0  0.28  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Cu2IrCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   3.07
_cell_length_c   6.57
_cell_angle_alpha   90.0
_cell_angle_beta   94.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2IrCl
_chemical_formula_sum   'Cu2 Ir1 Cl1'
_cell_volume   59.63
_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  0.69  0.53  0.81  1.0
  Cu  Cu1  1  0.72  0.53  0.74  1.0
  Ir  Ir2  1  0.21  0.0  0.28  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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