data_[Ce8Ni4Ge4S20]
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
  Ge  2.0100  1.2500  0.7700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9403]
_cell_length_b [16.9813]
_cell_length_c [11.3554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ce2NiGeS5]
_chemical_formula_sum '[Ce8 Ni4 Ge4 S20]'
_cell_volume [759.8130]
_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  0.1160  0.6681  1.0
  Ce  Ce1  4  0.0000  0.1228  0.2931  1.0
  Ni  Ni2  4  0.0000  0.2536  0.1186  1.0
  Ge  Ge3  4  0.0000  0.4057  0.4673  1.0
  S  S4  4  0.0000  0.0371  0.0619  1.0
  S  S5  4  0.0000  0.3019  0.3085  1.0
  S  S6  4  0.0000  0.3060  0.6344  1.0
  S  S7  4  0.0000  0.3542  0.9870  1.0
  S  S8  4  0.0000  0.4930  0.2849  1.0
]