data_[K4B4Se16]
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 [C2/c]
_cell_length_a [7.7070]
_cell_length_b [14.4920]
_cell_length_c [7.6448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9104]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KBSe4]
_chemical_formula_sum '[K4 B4 Se16]'
_cell_volume [740.1125]
_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  0.0000  0.3545  0.7500  1
  B  B1  4  0.0000  0.0347  0.7500  1
  Se  Se2  8  0.1350  0.1292  0.6542  1
  Se  Se3  8  0.2422  0.0352  0.4646  1
]