data_[Ba2La6S8]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.2223]
_cell_length_b [4.2223]
_cell_length_c [28.0282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [BaLa3S4]
_chemical_formula_sum '[Ba2 La6 S8]'
_cell_volume [432.7415]
_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  2  0.3333  0.6667  0.2500  1
  La  La1  4  0.3333  0.6667  0.8823  1
  La  La2  2  0.0000  0.0000  0.0000  1
  S  S3  4  0.0000  0.0000  0.1777  1
  S  S4  4  0.3333  0.6667  0.4404  1
]