data_[La8Tm4Ni4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Tm  1.2500  1.7500  1.0950
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8712]
_cell_length_b [16.6155]
_cell_length_c [11.9743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [La2TmNiS5]
_chemical_formula_sum '[La8 Tm4 Ni4 S20]'
_cell_volume [770.2049]
_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
[
  La  La0  4  0.0000  0.1154  0.3459  1.0
  La  La1  4  0.0000  0.1213  0.6966  1.0
  Tm  Tm2  4  0.0000  0.1787  0.0248  1.0
  Ni  Ni3  4  0.0000  0.4467  0.4238  1.0
  S  S4  4  0.0000  0.0187  0.0102  1.0
  S  S5  4  0.0000  0.3054  0.6829  1.0
  S  S6  4  0.0000  0.3125  0.3664  1.0
  S  S7  4  0.0000  0.3409  0.0197  1.0
  S  S8  4  0.0000  0.4993  0.7536  1.0
]