data_Mg2ReIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88
_cell_length_b   2.88
_cell_length_c   8.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ReIr
_chemical_formula_sum   'Mg2 Re1 Ir1'
_cell_volume   68.87
_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
  Mg  Mg1  1  0.0  0.0  0.98  1.0
  Mg  Mg2  1  0.44  0.44  0.37  1.0
  Re  Re3  1  0.0  0.0  0.39  1.0
  Ir  Ir0  1  0.44  0.44  0.07  1.0

data_Mg2ReIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.07
_cell_length_b   4.07
_cell_length_c   8.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2ReIr
_chemical_formula_sum   'Mg4 Re2 Ir2'
_cell_volume   137.73
_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
  Mg  Mg0  2  0.0  0.0  0.98  1.0
  Mg  Mg1  2  0.44  0.0  0.37  1.0
  Re  Re2  2  0.0  0.0  0.39  1.0
  Ir  Ir3  2  0.44  0.0  0.07  1.0

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