data_ZnCuIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   4.59
_cell_angle_alpha   99.45
_cell_angle_beta   99.45
_cell_angle_gamma   34.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCuIr2
_chemical_formula_sum   'Zn1 Cu1 Ir2'
_cell_volume   55.73
_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  0.02  0.0  0.35  1.0
  Cu  Cu0  1  0.68  0.0  0.31  1.0
  Ir  Ir1  1  0.02  0.0  0.09  1.0
  Ir  Ir2  1  0.48  0.0  0.03  1.0

data_ZnCuIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   4.59
_cell_length_c   4.67
_cell_angle_alpha   99.45
_cell_angle_beta   107.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCuIr2
_chemical_formula_sum   'Zn1 Cu1 Ir2'
_cell_volume   55.73
_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  Zn0  1  0.0  0.35  0.02  1.0
  Cu  Cu1  1  0.0  0.31  0.68  1.0
  Ir  Ir2  1  0.0  0.03  0.48  1.0
  Ir  Ir3  1  0.0  0.09  0.02  1.0

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