data_MgIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.11
_cell_length_b   12.11
_cell_length_c   12.11
_cell_angle_alpha   161.37
_cell_angle_beta   161.37
_cell_angle_gamma   26.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgIr2
_chemical_formula_sum   'Mg4 Ir8'
_cell_volume   181.17
_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  Mg8  1  0.0  0.96  0.02  1.0
  Mg  Mg9  1  0.0  0.96  0.77  1.0
  Mg  Mg10  1  0.0  0.0  0.7  1.0
  Mg  Mg11  1  0.0  0.0  0.88  1.0
  Ir  Ir0  1  0.0  0.96  0.07  1.0
  Ir  Ir1  1  0.0  0.96  0.72  1.0
  Ir  Ir2  1  0.0  0.0  0.75  1.0
  Ir  Ir3  1  0.0  0.0  0.83  1.0
  Ir  Ir4  1  0.96  0.0  0.9  1.0
  Ir  Ir5  1  0.96  0.0  0.89  1.0
  Ir  Ir6  1  0.0  0.0  0.8  1.0
  Ir  Ir7  1  0.0  0.0  0.78  1.0

data_MgIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   3.92
_cell_length_c   12.11
_cell_angle_alpha   99.32
_cell_angle_beta   99.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgIr2
_chemical_formula_sum   'Mg4 Ir8'
_cell_volume   181.17
_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  0.06  0.02  0.06  1.0
  Mg  Mg1  1  0.7  0.7  0.7  1.0
  Mg  Mg2  1  0.81  0.77  0.81  1.0
  Mg  Mg3  1  0.88  0.88  0.88  1.0
  Ir  Ir4  1  0.11  0.07  0.11  1.0
  Ir  Ir5  1  0.75  0.75  0.75  1.0
  Ir  Ir6  1  0.76  0.72  0.76  1.0
  Ir  Ir7  1  0.78  0.78  0.78  1.0
  Ir  Ir8  1  0.8  0.8  0.8  1.0
  Ir  Ir9  1  0.83  0.83  0.83  1.0
  Ir  Ir10  1  0.89  0.93  0.93  1.0
  Ir  Ir11  1  0.9  0.94  0.94  1.0

Mg Mg Mg Mg Ir Ir Ir Ir Ir Ir Ir Ir