data_[Ce8Ni4Sn4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Ni  1.9100  1.3500  0.7400
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8317]
_cell_length_b [16.6495]
_cell_length_c [11.7586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ce2NiSnS5]
_chemical_formula_sum '[Ce8 Ni4 Sn4 S20]'
_cell_volume [750.1543]
_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
[
  Ce  Ce0  4  0.0000  0.1087  0.6973  1.0
  Ce  Ce1  4  0.0000  0.1242  0.3458  1.0
  Ni  Ni2  4  0.0000  0.4714  0.4034  1.0
  Sn  Sn3  4  0.0000  0.1726  0.0452  1.0
  S  S4  4  0.0000  0.0030  0.4954  1.0
  S  S5  4  0.0000  0.2843  0.7167  1.0
  S  S6  4  0.0000  0.3341  0.0250  1.0
  S  S7  4  0.0000  0.3371  0.3656  1.0
  S  S8  4  0.0000  0.4808  0.7295  1.0
]