data_[La4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2215]
_cell_length_b [4.1417]
_cell_length_c [8.2022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0553]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaS2]
_chemical_formula_sum '[La4 S8]'
_cell_volume [279.2954]
_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
[
  La  La0  4  0.2772  0.7123  0.6298  1.0
  S  S1  4  0.0023  0.1520  0.6051  1.0
  S  S2  4  0.3652  0.2377  0.8744  1.0
]