data_[Ce4Ge4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Ge  2.0100  1.2500  0.7700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7671]
_cell_length_b [7.5979]
_cell_length_c [11.1765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5829]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CeGeS3]
_chemical_formula_sum '[Ce4 Ge4 S12]'
_cell_volume [473.1096]
_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  0.2826  0.6262  0.2455  1
  Ge  Ge1  4  0.3466  0.1053  0.4273  1
  S  S2  4  0.0709  0.5249  0.7202  1
  S  S3  4  0.2075  0.1888  0.5576  1
  S  S4  4  0.4298  0.6764  0.5720  1
]