data_[Cs6K2Se2]
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 [Cm]
_cell_length_a [11.2560]
_cell_length_b [11.7517]
_cell_length_c [18.4717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Cs3KSe]
_chemical_formula_sum '[Cs6 K2 Se2]'
_cell_volume [2443.3951]
_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
[
  Cs  Cs0  4  0.1199  0.2555  0.4158  1
  Cs  Cs1  2  0.3614  0.0000  0.6037  1
  K  K2  2  0.3601  0.5000  0.5613  1
  Se  Se3  2  0.1027  0.5000  0.5035  1
]