data_[Cs4K4As4Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.9423]
_cell_length_b [8.4095]
_cell_length_c [9.2172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6565]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsKAsSe3]
_chemical_formula_sum '[Cs4 K4 As4 Se12]'
_cell_volume [991.7490]
_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
[
  Cs  Cs0  4  0.1548  0.5000  0.9033  1.0
  K  K1  4  0.0000  0.2217  0.5000  1.0
  As  As2  4  0.0218  0.0000  0.1434  1.0
  Se  Se3  8  0.1184  0.2308  0.2083  1.0
  Se  Se4  4  0.1359  0.0000  0.7611  1.0
]