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 [Cc]
_cell_length_a [6.5042]
_cell_length_b [22.4010]
_cell_length_c [8.0769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [BaLaI5]
_chemical_formula_sum '[Ba4 La4 I20]'
_cell_volume [1172.8785]
_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  0.4698  0.8267  0.7868  1.0
  La  La1  4  0.0135  0.0794  0.7427  1.0
  I  I2  4  0.2673  0.0340  0.0919  1.0
  I  I3  4  0.2741  0.4651  0.8869  1.0
  I  I4  4  0.4828  0.3121  0.5129  1.0
  I  I5  4  0.4860  0.7000  0.5038  1.0
  I  I6  4  0.4934  0.1284  0.7205  1.0
]