data_[K2Zn2In2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Zn  1.6500  1.3500  0.8800
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.1709]
_cell_length_b [4.0275]
_cell_length_c [9.8831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2388]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KZnInSe3]
_chemical_formula_sum '[K2 Zn2 In2 Se6]'
_cell_volume [350.4774]
_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
[
  K  K0  2  0.2014  0.2500  0.2414  1.0
  Zn  Zn1  2  0.0857  0.2500  0.6034  1.0
  In  In2  2  0.3411  0.7500  0.8824  1.0
  Se  Se3  2  0.1286  0.2500  0.8642  1.0
  Se  Se4  2  0.2005  0.7500  0.5227  1.0
  Se  Se5  2  0.4694  0.7500  0.1663  1.0
]