data_[Ba4La4I20]
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 [C2/c]
_cell_length_a [6.4627]
_cell_length_b [22.4624]
_cell_length_c [8.0108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0255]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaLaI5]
_chemical_formula_sum '[Ba4 La4 I20]'
_cell_volume [1160.0458]
_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
[
  Ba  Ba0  4  0.0000  0.3260  0.2500  1.0
  La  La1  4  0.0000  0.0787  0.2500  1.0
  I  I2  8  0.0022  0.1932  0.9940  1.0
  I  I3  8  0.2469  0.0351  0.6025  1.0
  I  I4  4  0.0000  0.3701  0.7500  1.0
]