data_[Ba4La4I16]
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 [10.5056]
_cell_length_b [15.3085]
_cell_length_c [7.5678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.0119]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaLaI4]
_chemical_formula_sum '[Ba4 La4 I16]'
_cell_volume [1020.5948]
_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  0.3650  0.2500  1
  La  La1  4  0.0000  0.0005  0.2500  1
  I  I2  8  0.1147  0.1732  0.5843  1
  I  I3  8  0.2043  0.4380  0.7778  1
]