data_Zn2CuIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.63
_cell_angle_alpha   101.5
_cell_angle_beta   101.5
_cell_angle_gamma   37.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2CuIr
_chemical_formula_sum   'Zn2 Cu1 Ir1'
_cell_volume   55.9
_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  Zn2  1  0.4  0.0  0.4  1.0
  Zn  Zn3  1  0.19  0.0  0.12  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.79  0.0  0.26  1.0

data_Zn2CuIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.52
_cell_length_c   4.63
_cell_angle_alpha   101.5
_cell_angle_beta   90.0
_cell_angle_gamma   108.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2CuIr
_chemical_formula_sum   'Zn2 Cu1 Ir1'
_cell_volume   55.9
_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  0.6  0.6  1.0
  Zn  Zn1  1  0.0  0.81  0.88  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.21  0.74  1.0

Zn Zn Cu Ir