data_[Ce8Ti4Mn4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Ti  1.5400  1.4000  0.8517
  Mn  1.5500  1.4000  0.6483
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.7915]
_cell_length_b [16.2949]
_cell_length_c [11.4136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ce2TiMnS5]
_chemical_formula_sum '[Ce8 Ti4 Mn4 S20]'
_cell_volume [705.1661]
_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  0.1186  0.6921  1
  Ce  Ce1  4  0.0000  0.1293  0.3124  1
  Ti  Ti2  4  0.0000  0.1907  0.0086  1
  Mn  Mn3  4  0.0000  0.4314  0.4509  1
  S  S4  4  0.0000  0.0451  0.0585  1
  S  S5  4  0.0000  0.2933  0.6597  1
  S  S6  4  0.0000  0.3049  0.3603  1
  S  S7  4  0.0000  0.3498  0.0046  1
  S  S8  4  0.0000  0.4992  0.7769  1
]