data_[La4Mg12Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Mg  1.3100  1.5000  0.8600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.4886]
_cell_length_b [4.1687]
_cell_length_c [8.5837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.5971]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaMg3Ir2]
_chemical_formula_sum '[La4 Mg12 Ir8]'
_cell_volume [507.8569]
_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
[
  La  La0  4  0.1435  0.0000  0.2122  1
  Mg  Mg1  4  0.0409  0.0000  0.7086  1
  Mg  Mg2  4  0.1133  0.5000  0.5079  1
  Mg  Mg3  4  0.1807  0.5000  0.9075  1
  Ir  Ir4  4  0.0035  0.5000  0.8556  1
  Ir  Ir5  4  0.2084  0.0000  0.7248  1
]