data_[K8Zr4In4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Zr  1.3300  1.5500  0.8600
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9407]
_cell_length_b [19.7409]
_cell_length_c [14.3772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K2ZrInSe5]
_chemical_formula_sum '[K8 Zr4 In4 Se20]'
_cell_volume [1118.4537]
_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  0.1208  0.6869  1
  K  K1  4  0.0000  0.1388  0.3146  1
  Zr  Zr2  4  0.0000  0.2159  0.0193  1
  In  In3  4  0.0000  0.4399  0.4341  1
  Se  Se4  4  0.0000  0.0648  0.0533  1
  Se  Se5  4  0.0000  0.2922  0.6449  1
  Se  Se6  4  0.0000  0.3068  0.3849  1
  Se  Se7  4  0.0000  0.3441  0.0056  1
  Se  Se8  4  0.0000  0.4975  0.7804  1
]