data_[K12Sn8Se16]
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 [C2/c]
_cell_length_a [12.9284]
_cell_length_b [11.9008]
_cell_length_c [8.6944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3256]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3(SnSe2)2]
_chemical_formula_sum '[K12 Sn8 Se16]'
_cell_volume [1323.5997]
_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  8  0.1404  0.1133  0.6357  1.0
  K  K1  4  0.0000  0.3709  0.2500  1.0
  Sn  Sn2  8  0.1832  0.3728  0.8982  1.0
  Se  Se3  8  0.1089  0.1734  0.0256  1.0
  Se  Se4  8  0.1657  0.4495  0.5870  1.0
]