data_[K2Sm2Ge2S8]
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
  Ge  2.0100  1.2500  0.7700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.6017]
_cell_length_b [6.7110]
_cell_length_c [8.8208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0674]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KSmGeS4]
_chemical_formula_sum '[K2 Sm2 Ge2 S8]'
_cell_volume [373.5898]
_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  0.2657  0.2500  0.0642  1.0
  Sm  Sm1  2  0.2270  0.2500  0.5524  1.0
  Ge  Ge2  2  0.2264  0.7500  0.3247  1.0
  S  S3  4  0.0007  0.5053  0.7126  1.0
  S  S4  2  0.4259  0.7500  0.5760  1.0
  S  S5  2  0.4275  0.7500  0.1653  1.0
]