data_[La12C4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.0360]
_cell_length_b [5.8579]
_cell_length_c [8.0105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7839]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [La3CS2]
_chemical_formula_sum '[La12 C4 S8]'
_cell_volume [582.4747]
_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  8  0.1456  0.0003  0.5731  1.0
  La  La1  4  0.0000  0.4777  0.2500  1.0
  C  C2  4  0.0000  0.0378  0.2500  1.0
  S  S3  8  0.1717  0.4997  0.0860  1.0
]