data_[La12Mg4Ir4]
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 [P2_1/c]
_cell_length_a [9.5725]
_cell_length_b [7.2372]
_cell_length_c [10.6701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7362]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La3MgIr]
_chemical_formula_sum '[La12 Mg4 Ir4]'
_cell_volume [665.8728]
_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  0.0818  0.0814  0.3573  1
  La  La1  4  0.2159  0.5717  0.5627  1
  La  La2  4  0.3608  0.0845  0.7543  1
  Mg  Mg3  4  0.4395  0.6778  0.9367  1
  Ir  Ir4  4  0.0725  0.2471  0.6043  1
]