data_[K2Zn2As2Se6]
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
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.1164]
_cell_length_b [4.0198]
_cell_length_c [9.7203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3071]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KZnAsSe3]
_chemical_formula_sum '[K2 Zn2 As2 Se6]'
_cell_volume [340.0834]
_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  0.1959  0.7500  0.2385  1
  Zn  Zn1  2  0.0899  0.7500  0.6088  1
  As  As2  2  0.3400  0.2500  0.8797  1
  Se  Se3  2  0.1381  0.7500  0.8742  1
  Se  Se4  2  0.1999  0.2500  0.5229  1
  Se  Se5  2  0.4513  0.2500  0.1421  1
]