data_Mg3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   4.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Ir
_chemical_formula_sum   'Mg6 Ir2'
_cell_volume   140.3
_cell_formula_units_Z   2
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  Mg2  1  0.0  0.79  0.49  1.0
  Mg  Mg3  1  0.95  0.32  0.16  1.0
  Mg  Mg4  1  0.4  0.22  0.49  1.0
  Mg  Mg5  1  0.55  0.89  0.16  1.0
  Mg  Mg6  1  0.6  0.22  0.49  1.0
  Mg  Mg7  1  0.35  0.89  0.16  1.0
  Ir  Ir0  1  0.95  0.7  0.49  1.0
  Ir  Ir1  1  0.0  0.41  0.16  1.0

data_Mg3Ir
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.65
_cell_length_b   5.9
_cell_length_c   5.9
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Mg3Ir
_chemical_formula_sum   'Mg6 Ir2'
_cell_volume   140.3
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.16  0.12  0.16  1.0
  Mg  Mg1  2  0.16  0.52  0.73  1.0
  Mg  Mg2  2  0.16  0.93  0.16  1.0
  Ir  Ir3  2  0.16  0.48  0.65  1.0

Mg Mg Mg Mg Mg Mg Ir Ir