data_[K6Sm4Ti2S12]
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
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9280]
_cell_length_b [11.9914]
_cell_length_c [7.7228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3Sm2TiS6]
_chemical_formula_sum '[K6 Sm4 Ti2 S12]'
_cell_volume [611.9522]
_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  0.1693  0.5000  1.0
  K  K1  2  0.0000  0.5000  0.5000  1.0
  Sm  Sm2  4  0.0000  0.3326  0.0000  1.0
  Ti  Ti3  2  0.0000  0.0000  0.0000  1.0
  S  S4  8  0.2213  0.1547  0.1992  1.0
  S  S5  4  0.2408  0.0000  0.8032  1.0
]