data_[K12Sn4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2333]
_cell_length_b [13.0254]
_cell_length_c [9.0441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9684]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3SnSe3]
_chemical_formula_sum '[K12 Sn4 Se12]'
_cell_volume [977.8932]
_cell_formula_units_Z [4]
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  0.0018  0.1644  0.0136  1
  K  K1  4  0.2242  0.5689  0.2108  1
  K  K2  4  0.4417  0.2125  0.8115  1
  Sn  Sn3  4  0.3401  0.5082  0.8708  1
  Se  Se4  4  0.1720  0.1284  0.4300  1
  Se  Se5  4  0.2419  0.6909  0.8796  1
  Se  Se6  4  0.3455  0.0289  0.0957  1
]