data_[La8Ce4Ni4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Ce  1.1200  1.8500  1.0800
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9338]
_cell_length_b [16.6986]
_cell_length_c [12.1924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [La2CeNiS5]
_chemical_formula_sum '[La8 Ce4 Ni4 S20]'
_cell_volume [800.9131]
_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  0.0000  0.1153  0.3491  1.0
  La  La1  4  0.0000  0.1160  0.6961  1.0
  Ce  Ce2  4  0.0000  0.1759  0.0265  1.0
  Ni  Ni3  4  0.0000  0.4466  0.4194  1.0
  S  S4  4  0.0000  0.0166  0.0047  1.0
  S  S5  4  0.0000  0.3017  0.6900  1.0
  S  S6  4  0.0000  0.3170  0.3639  1.0
  S  S7  4  0.0000  0.3430  0.0215  1.0
  S  S8  4  0.0000  0.4947  0.7528  1.0
]