data_[K6Sm2Sc4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [C2/m]
_cell_length_a [6.8329]
_cell_length_b [11.8375]
_cell_length_c [7.6797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3183]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3Sm(ScS3)2]
_chemical_formula_sum '[K6 Sm2 Sc4 S12]'
_cell_volume [593.0086]
_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
[
  K  K0  4  0.0000  0.1640  0.5000  1.0
  K  K1  2  0.0000  0.5000  0.5000  1.0
  Sm  Sm2  2  0.0000  0.0000  0.0000  1.0
  Sc  Sc3  4  0.0000  0.3330  0.0000  1.0
  S  S4  8  0.2411  0.1755  0.1964  1.0
  S  S5  4  0.2145  0.5000  0.1959  1.0
]