data_Mg5Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   4.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Ir
_chemical_formula_sum   'Mg5 Ir1'
_cell_volume   112.77
_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  0.62  0.0  0.38  1.0
  Mg  Mg2  1  0.81  0.4  0.38  1.0
  Mg  Mg3  1  0.19  0.13  0.38  1.0
  Mg  Mg4  1  0.62  0.51  0.0  1.0
  Mg  Mg5  1  0.0  0.02  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.0  1.0

data_Mg5Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.75
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Ir
_chemical_formula_sum   'Mg5 Ir1'
_cell_volume   112.77
_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  Mg0  1  0.0  0.0  0.02  1.0
  Mg  Mg1  1  0.0  0.62  0.51  1.0
  Mg  Mg2  1  0.38  0.19  0.13  1.0
  Mg  Mg3  1  0.38  0.62  0.0  1.0
  Mg  Mg4  1  0.38  0.81  0.4  1.0
  Ir  Ir5  1  0.0  0.0  0.0  1.0

Mg Mg Mg Mg Mg Ir
Mg Mg Mg Mg Mg Ir 0 1 o o o 1 3 o o o 2 5 o o o 2 4 o o o 2 3 o o o 3 5 + + o 3 4 + + o 4 5 o o o 