data_[La4Sn4Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Sn  1.9600  1.4500  0.8300
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.9130]
_cell_length_b [4.6903]
_cell_length_c [5.4515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5681]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaSnIr]
_chemical_formula_sum '[La4 Sn4 Ir4]'
_cell_volume [299.4419]
_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  0.1304  0.5000  0.8164  1.0
  Sn  Sn1  4  0.0887  0.0000  0.3045  1.0
  Ir  Ir2  4  0.1987  0.5000  0.3470  1.0
]