data_[La4Sm2Sc2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Sm  1.1700  1.8500  1.2290
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7423]
_cell_length_b [7.3545]
_cell_length_c [11.9039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3818]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La2SmScS6]
_chemical_formula_sum '[La4 Sm2 Sc2 S12]'
_cell_volume [492.8908]
_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  4  0.2884  0.5921  0.7528  1.0
  Sm  Sm1  2  0.0000  0.0000  0.5000  1.0
  Sc  Sc2  2  0.5000  0.0000  0.0000  1.0
  S  S3  4  0.1233  0.5490  0.2609  1.0
  S  S4  4  0.2602  0.1813  0.0686  1.0
  S  S5  4  0.3980  0.6959  0.0695  1.0
]