data_[La12Tm12S36]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.4487]
_cell_length_b [3.9929]
_cell_length_c [21.3951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaTmS3]
_chemical_formula_sum '[La12 Tm12 S36]'
_cell_volume [1405.1746]
_cell_formula_units_Z [12]
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  0.1586  0.2500  0.2460  1
  La  La1  4  0.1701  0.7500  0.5872  1
  La  La2  4  0.1935  0.2500  0.9208  1
  Tm  Tm3  4  0.0570  0.7500  0.0689  1
  Tm  Tm4  4  0.0660  0.2500  0.4205  1
  Tm  Tm5  4  0.0952  0.2500  0.7496  1
  S  S6  4  0.0362  0.7500  0.6823  1
  S  S7  4  0.0426  0.2500  0.5523  1
  S  S8  4  0.0509  0.7500  0.1929  1
  S  S9  4  0.0589  0.7500  0.9420  1
  S  S10  4  0.1460  0.7500  0.3515  1
  S  S11  4  0.1588  0.2500  0.0622  1
  S  S12  4  0.1760  0.7500  0.8155  1
  S  S13  4  0.2087  0.2500  0.4828  1
  S  S14  4  0.2308  0.2500  0.6787  1
]