data_[La2Tm4Sc2S8]
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
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.5365]
_cell_length_b [5.5365]
_cell_length_c [10.9551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [LaTm2ScS4]
_chemical_formula_sum '[La2 Tm4 Sc2 S8]'
_cell_volume [335.8011]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.5000  1.0
  Tm  Tm1  4  0.0000  0.5000  0.2500  1.0
  Sc  Sc2  2  0.0000  0.0000  0.0000  1.0
  S  S3  4  0.0000  0.0000  0.2365  1.0
  S  S4  4  0.0000  0.5000  0.0000  1.0
]