data_[La4Si4B2Ir4]
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
  B  2.0400  0.8500  0.4100
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.4047]
_cell_length_b [4.2144]
_cell_length_c [7.3135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.2817]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La2Si2BIr2]
_chemical_formula_sum '[La4 Si4 B2 Ir4]'
_cell_volume [272.0900]
_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  4  0.0678  0.5000  0.3121  1.0
  Si  Si1  4  0.1710  0.0000  0.7230  1.0
  B  B2  2  0.0000  0.0000  0.0000  1.0
  Ir  Ir3  4  0.2027  0.0000  0.0865  1.0
]