data_[Li4La8Tm4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  La  1.1000  1.9500  1.1720
  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 [4.0338]
_cell_length_b [16.6080]
_cell_length_c [11.9993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiLa2TmS5]
_chemical_formula_sum '[Li4 La8 Tm4 S20]'
_cell_volume [803.8855]
_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  0.4831  0.4790  1.0
  La  La1  4  0.0000  0.1086  0.6852  1.0
  La  La2  4  0.0000  0.1262  0.2995  1.0
  Tm  Tm3  4  0.0000  0.1983  0.0036  1.0
  S  S4  4  0.0000  0.0479  0.0661  1.0
  S  S5  4  0.0000  0.2869  0.6577  1.0
  S  S6  4  0.0000  0.3076  0.3515  1.0
  S  S7  4  0.0000  0.3613  0.9992  1.0
  S  S8  4  0.0000  0.4994  0.7822  1.0
]