data_Zn2InIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   3.04
_cell_angle_alpha   105.23
_cell_angle_beta   105.23
_cell_angle_gamma   118.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2InIr
_chemical_formula_sum   'Zn2 In1 Ir1'
_cell_volume   67.26
_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  0.38  0.33  0.0  1.0
  Zn  Zn3  1  0.38  0.67  0.0  1.0
  In  In0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.76  0.0  0.0  1.0

data_Zn2InIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.74
_cell_length_c   5.43
_cell_angle_alpha   115.17
_cell_angle_beta   105.23
_cell_angle_gamma   92.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2InIr
_chemical_formula_sum   'Zn2 In1 Ir1'
_cell_volume   67.26
_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  0.33  0.33  0.72  1.0
  Zn  Zn1  1  0.67  0.67  0.05  1.0
  In  In2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.76  1.0

Zn Zn In Ir
Zn Zn In Ir 0 2 o o o 0 1 o o o 1 3 o + o 2 3 - o o 