data_ZnReIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   4.67
_cell_angle_alpha   130.29
_cell_angle_beta   130.29
_cell_angle_gamma   72.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnReIr2
_chemical_formula_sum   'Zn1 Re1 Ir2'
_cell_volume   57.93
_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  0.0  0.0  0.0  1.0
  Re  Re2  1  0.0  0.0  0.76  1.0
  Ir  Ir0  1  0.96  0.0  0.88  1.0
  Ir  Ir1  1  0.0  0.96  0.88  1.0

data_ZnReIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   4.67
_cell_angle_alpha   90.0
_cell_angle_beta   126.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZnReIr2
_chemical_formula_sum   'Zn2 Re2 Ir4'
_cell_volume   115.86
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Re  Re1  2  0.24  0.0  0.24  1.0
  Ir  Ir2  4  0.1  0.02  0.09  1.0

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