data_[Sm2Sc6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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/m]
_cell_length_a [10.6600]
_cell_length_b [3.7967]
_cell_length_c [10.8722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4117]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sm(ScS2)3]
_chemical_formula_sum '[Sm2 Sc6 S12]'
_cell_volume [415.0169]
_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
[
  Sm  Sm0  2  0.0510  0.7500  0.6991  1.0
  Sc  Sc1  2  0.1604  0.7500  0.0889  1.0
  Sc  Sc2  2  0.3204  0.2500  0.5006  1.0
  Sc  Sc3  2  0.4444  0.7500  0.8355  1.0
  S  S4  2  0.0814  0.2500  0.9110  1.0
  S  S5  2  0.1223  0.7500  0.4655  1.0
  S  S6  2  0.2022  0.2500  0.2490  1.0
  S  S7  2  0.2712  0.2500  0.7312  1.0
  S  S8  2  0.3917  0.7500  0.0571  1.0
  S  S9  2  0.4765  0.7500  0.6127  1.0
]