data_[Ce2Nb8S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Nb  1.6000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.8395]
_cell_length_b [6.9439]
_cell_length_c [8.7391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.6692]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce(NbS2)4]
_chemical_formula_sum '[Ce2 Nb8 S16]'
_cell_volume [560.9467]
_cell_formula_units_Z [2]
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  2  0.0000  0.5000  0.5000  1
  Nb  Nb1  4  0.0000  0.2044  0.0000  1
  Nb  Nb2  4  0.2237  0.0000  0.9922  1
  S  S3  8  0.2282  0.7517  0.7716  1
  S  S4  4  0.0018  0.5000  0.1853  1
  S  S5  4  0.0401  0.0000  0.2616  1
]