data_Zn2ReIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   148.32
_cell_angle_beta   129.5
_cell_angle_gamma   60.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2ReIr
_chemical_formula_sum   'Zn2 Re1 Ir1'
_cell_volume   57.75
_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  0.43  0.0  0.01  1.0
  Zn  Zn3  1  0.0  0.0  0.28  1.0
  Re  Re1  1  0.0  0.0  0.73  1.0
  Ir  Ir0  1  0.0  0.23  0.01  1.0

data_Zn2ReIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.47
_cell_length_c   5.24
_cell_angle_alpha   115.25
_cell_angle_beta   105.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2ReIr
_chemical_formula_sum   'Zn2 Re1 Ir1'
_cell_volume   57.75
_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  0.01  0.58  1.0
  Zn  Zn1  1  0.0  0.28  0.28  1.0
  Re  Re2  1  0.0  0.73  0.73  1.0
  Ir  Ir3  1  0.77  0.78  0.78  1.0

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