data_[K2Sm2Ti2S8]
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 [P2_1/m]
_cell_length_a [6.7301]
_cell_length_b [6.7435]
_cell_length_c [8.8309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6159]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KSmTiS4]
_chemical_formula_sum '[K2 Sm2 Ti2 S8]'
_cell_volume [381.9946]
_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  2  0.2724  0.2500  0.0636  1.0
  Sm  Sm1  2  0.2166  0.2500  0.5495  1.0
  Ti  Ti2  2  0.2339  0.7500  0.3254  1.0
  S  S3  4  0.0006  0.0043  0.2896  1.0
  S  S4  2  0.4368  0.7500  0.5766  1.0
  S  S5  2  0.4403  0.7500  0.1681  1.0
]