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 [C2/m]
_cell_length_a [9.0713]
_cell_length_b [14.1124]
_cell_length_c [8.1551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5059]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3SnSe3]
_chemical_formula_sum '[K12 Sn4 Se12]'
_cell_volume [1032.5100]
_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  0.0000  0.1775  0.5000  1
  K  K1  4  0.0000  0.2355  0.0000  1
  K  K2  4  0.1172  0.5000  0.3654  1
  Sn  Sn3  4  0.1919  0.0000  0.1330  1
  Se  Se4  8  0.1808  0.3490  0.7200  1
  Se  Se5  4  0.0783  0.0000  0.7710  1
]