data_[Ce8Zr4Cu4S20]
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
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8253]
_cell_length_b [16.4190]
_cell_length_c [11.6154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ce2ZrCuS5]
_chemical_formula_sum '[Ce8 Zr4 Cu4 S20]'
_cell_volume [729.5398]
_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  0.1173  0.6952  1.0
  Ce  Ce1  4  0.0000  0.1229  0.3273  1.0
  Zr  Zr2  4  0.0000  0.1874  0.0178  1.0
  Cu  Cu3  4  0.0000  0.4402  0.4360  1.0
  S  S4  4  0.0000  0.0352  0.0382  1.0
  S  S5  4  0.0000  0.2986  0.6729  1.0
  S  S6  4  0.0000  0.3070  0.3603  1.0
  S  S7  4  0.0000  0.3490  0.0130  1.0
  S  S8  4  0.0000  0.4964  0.7633  1.0
]