data_[K4Se8Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Se  2.5500  1.1500  1.0133
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.7403]
_cell_length_b [5.8139]
_cell_length_c [7.6290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KSe2Cl3]
_chemical_formula_sum '[K4 Se8 Cl12]'
_cell_volume [750.5061]
_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  0.1559  0.0000  0.0087  1
  Se  Se1  4  0.0116  0.5000  0.8691  1
  Se  Se2  4  0.1660  0.0000  0.4681  1
  Cl  Cl3  4  0.0217  0.0000  0.2665  1
  Cl  Cl4  4  0.1568  0.5000  0.8413  1
  Cl  Cl5  4  0.2058  0.5000  0.3659  1
]