data_ZnCuIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.67
_cell_length_b   8.67
_cell_length_c   8.67
_cell_angle_alpha   18.21
_cell_angle_beta   18.21
_cell_angle_gamma   18.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCuIr2
_chemical_formula_sum   'Zn1 Cu1 Ir2'
_cell_volume   55.54
_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
  Zn  Zn3  1  0.0  0.0  0.78  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.4  1.0
  Ir  Ir2  1  0.0  0.0  0.17  1.0

data_ZnCuIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.75
_cell_length_b   2.74
_cell_length_c   8.67
_cell_angle_alpha   90.0
_cell_angle_beta   100.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZnCuIr2
_chemical_formula_sum   'Zn2 Cu2 Ir4'
_cell_volume   111.07
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Zn  Zn0  2  -0.0  0.0  0.22  1.0
  Cu  Cu1  2  -0.0  0.0  0.0  1.0
  Ir  Ir2  2  -0.0  0.0  0.83  1.0
  Ir  Ir3  2  0.0  0.0  0.6  1.0

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