data_[Li4Ce8Tm4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ce  1.1200  1.8500  1.0800
  Tm  1.2500  1.7500  1.0950
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9398]
_cell_length_b [16.3714]
_cell_length_c [11.9255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiCe2TmS5]
_chemical_formula_sum '[Li4 Ce8 Tm4 S20]'
_cell_volume [769.1883]
_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
[
  Li  Li0  4  0.0000  0.4845  0.4786  1.0
  Ce  Ce1  4  0.0000  0.1078  0.6842  1.0
  Ce  Ce2  4  0.0000  0.1259  0.2980  1.0
  Tm  Tm3  4  0.0000  0.1980  0.0036  1.0
  S  S4  4  0.0000  0.0474  0.0694  1.0
  S  S5  4  0.0000  0.2868  0.6600  1.0
  S  S6  4  0.0000  0.3083  0.3495  1.0
  S  S7  4  0.0000  0.3616  0.9990  1.0
  S  S8  4  0.0000  0.4989  0.7817  1.0
]