data_ZnIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21
_cell_length_b   4.21
_cell_length_c   6.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnIr2
_chemical_formula_sum   'Zn2 Ir4'
_cell_volume   96.9
_cell_formula_units_Z   2
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  Zn4  1  0.0  0.0  0.74  1.0
  Zn  Zn5  1  0.0  0.0  0.58  1.0
  Ir  Ir0  1  0.0  0.43  0.49  1.0
  Ir  Ir1  1  0.0  0.43  0.99  1.0
  Ir  Ir2  1  0.1  0.22  0.33  1.0
  Ir  Ir3  1  0.1  0.22  0.83  1.0

data_ZnIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.21
_cell_length_b   4.21
_cell_length_c   6.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnIr2
_chemical_formula_sum   'Zn2 Ir4'
_cell_volume   96.9
_cell_formula_units_Z   2
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  0.0  0.58  1.0
  Zn  Zn1  1  0.0  0.0  0.74  1.0
  Ir  Ir2  1  0.0  0.43  0.49  1.0
  Ir  Ir3  1  0.0  0.43  0.99  1.0
  Ir  Ir4  1  0.1  0.22  0.33  1.0
  Ir  Ir5  1  0.1  0.22  0.83  1.0

Zn Zn Ir Ir Ir Ir
Zn Zn Ir Ir Ir Ir 0 5 o o o 0 1 o o o 1 4 o o o 2 4 o o o 3 5 o o o 