data_[Cs16K8As8]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [10.3521]
_cell_length_b [22.3761]
_cell_length_c [8.2458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Cs2KAs]
_chemical_formula_sum '[Cs16 K8 As8]'
_cell_volume [1910.0551]
_cell_formula_units_Z [8]
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  8  0.0000  0.1317  0.3065  1.0
  Cs  Cs1  8  0.2500  0.1536  0.7500  1.0
  K  K2  8  0.2016  0.0000  0.0000  1.0
  As  As3  8  0.0000  0.0307  0.6395  1.0
]