data_[K4B4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  B  2.0400  0.8500  0.4100
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.7966]
_cell_length_b [12.3013]
_cell_length_c [6.2462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8178]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [KBSe3]
_chemical_formula_sum '[K4 B4 Se12]'
_cell_volume [543.7339]
_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  0.2853  0.1691  0.5293  1.0
  B  B1  4  0.2526  0.4786  0.9237  1.0
  Se  Se2  4  0.0888  0.4486  0.5717  1.0
  Se  Se3  4  0.3588  0.3354  0.1015  1.0
  Se  Se4  4  0.4936  0.4294  0.4723  1.0
]