data_[Cs2K12Se7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  K  0.8200  2.2000  1.5200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [13.2803]
_cell_length_b [13.2803]
_cell_length_c [5.0947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [Cs2K12Se7]
_chemical_formula_sum '[Cs2 K12 Se7]'
_cell_volume [778.1423]
_cell_formula_units_Z [1]
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
[
  Cs  Cs0  1  0.0000  0.0000  0.5000  1
  Cs  Cs1  1  0.6667  0.3333  0.0000  1
  K  K2  3  0.0553  0.5075  0.0000  1
  K  K3  3  0.2107  0.7650  0.5000  1
  K  K4  3  0.2724  0.2355  0.0000  1
  K  K5  3  0.3858  0.1083  0.5000  1
  Se  Se6  3  0.0369  0.2521  0.0000  1
  Se  Se7  3  0.4544  0.3800  0.5000  1
  Se  Se8  1  0.3333  0.6667  0.0000  1
]