data_[Cs4K4Zr4Se12]
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
  Zr  1.3300  1.5500  0.8600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.9435]
_cell_length_b [15.5984]
_cell_length_c [7.3129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8023]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsKZrSe3]
_chemical_formula_sum '[Cs4 K4 Zr4 Se12]'
_cell_volume [886.9505]
_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  0.0000  0.2484  0.2500  1.0
  K  K1  4  0.0000  0.4150  0.7500  1.0
  Zr  Zr2  4  0.0000  0.0482  0.7500  1.0
  Se  Se3  8  0.2168  0.0400  0.5009  1.0
  Se  Se4  4  0.0000  0.2096  0.7500  1.0
]