data_Mg2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.38
_cell_length_b   12.38
_cell_length_c   12.38
_cell_angle_alpha   161.03
_cell_angle_beta   161.03
_cell_angle_gamma   26.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Ir
_chemical_formula_sum   'Mg8 Ir4'
_cell_volume   200.5
_cell_formula_units_Z   4
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  Mg4  1  0.04  0.0  0.04  1.0
  Mg  Mg5  1  0.04  0.0  0.01  1.0
  Mg  Mg6  1  0.0  0.0  0.06  1.0
  Mg  Mg7  1  0.0  0.0  0.03  1.0
  Mg  Mg8  1  0.04  0.0  0.15  1.0
  Mg  Mg9  1  0.04  0.0  0.89  1.0
  Mg  Mg10  1  0.0  0.0  0.17  1.0
  Mg  Mg11  1  0.0  0.0  0.91  1.0
  Ir  Ir0  1  0.0  0.04  0.1  1.0
  Ir  Ir1  1  0.0  0.04  0.94  1.0
  Ir  Ir2  1  0.0  0.0  0.16  1.0
  Ir  Ir3  1  0.0  0.0  0.92  1.0

data_Mg2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   12.38
_cell_angle_alpha   99.48
_cell_angle_beta   99.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Ir
_chemical_formula_sum   'Mg8 Ir4'
_cell_volume   200.5
_cell_formula_units_Z   4
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  0.09  0.0  0.09  1.0
  Mg  Mg1  1  0.11  0.0  0.15  1.0
  Mg  Mg2  1  0.83  0.0  0.83  1.0
  Mg  Mg3  1  0.85  0.0  0.89  1.0
  Mg  Mg4  1  0.94  0.0  0.94  1.0
  Mg  Mg5  1  0.96  0.0  0.0  1.0
  Mg  Mg6  1  0.97  0.0  0.97  1.0
  Mg  Mg7  1  0.99  0.0  0.03  1.0
  Ir  Ir8  1  0.08  0.0  0.08  1.0
  Ir  Ir9  1  0.1  0.04  0.1  1.0
  Ir  Ir10  1  0.84  0.0  0.84  1.0
  Ir  Ir11  1  0.94  0.04  0.94  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Ir Ir Ir Ir
Mg Mg Mg Mg Mg Mg Mg Mg Ir Ir Ir Ir 0 3 o o o 0 1 o o o 2 8 o o o 2 3 o o o 2 4 o o o 3 8 o o o 4 8 o o o 4 10 o o o 4 6 o o o 5 9 o o o 5 7 o o o 6 10 o o o 7 11 o o o 7 9 o o o 