data_[La2Si4Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Si  1.9000  1.1000  0.5400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.5305]
_cell_length_b [4.1896]
_cell_length_c [8.3231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4144]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LaSi2Ir]
_chemical_formula_sum '[La2 Si4 Ir2]'
_cell_volume [154.8587]
_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
[
  La  La0  2  0.0801  0.2500  0.1953  1.0
  Si  Si1  2  0.1718  0.7500  0.4876  1.0
  Si  Si2  2  0.4588  0.2500  0.9124  1.0
  Ir  Ir3  2  0.3711  0.2500  0.6127  1.0
]