data_[Ce8Zr4Ni4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Zr  1.3300  1.5500  0.8600
  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 [3.7673]
_cell_length_b [16.1868]
_cell_length_c [11.6780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ce2ZrNiS5]
_chemical_formula_sum '[Ce8 Zr4 Ni4 S20]'
_cell_volume [712.1261]
_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  0.1114  0.3443  1.0
  Ce  Ce1  4  0.0000  0.1217  0.6990  1.0
  Zr  Zr2  4  0.0000  0.1763  0.0199  1.0
  Ni  Ni3  4  0.0000  0.4386  0.4230  1.0
  S  S4  4  0.0000  0.0213  0.0187  1.0
  S  S5  4  0.0000  0.3063  0.6791  1.0
  S  S6  4  0.0000  0.3074  0.3656  1.0
  S  S7  4  0.0000  0.3415  0.0203  1.0
  S  S8  4  0.0000  0.4994  0.7542  1.0
]