data_[Ba4La4I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  La  1.1000  1.9500  1.1720
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.4950]
_cell_length_b [8.4950]
_cell_length_c [6.5231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ba2La2I]
_chemical_formula_sum '[Ba4 La4 I2]'
_cell_volume [470.7396]
_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
[
  Ba  Ba0  4  0.1602  0.6602  0.5000  1
  La  La1  4  0.1424  0.3576  0.0000  1
  I  I2  2  0.0000  0.0000  0.0000  1
]