data_[K2B4Se8]
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 [P-1]
_cell_length_a [7.0620]
_cell_length_b [7.2988]
_cell_length_c [10.1949]
_cell_angle_alpha [77.5543]
_cell_angle_beta [87.6363]
_cell_angle_gamma [89.6593]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K(BSe2)2]
_chemical_formula_sum '[K2 B4 Se8]'
_cell_volume [512.7011]
_cell_formula_units_Z [2]
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  2  0.2630  0.0233  0.2505  1
  B  B1  1  0.0000  0.0000  0.0000  1
  B  B2  1  0.0000  0.5000  0.5000  1
  B  B3  1  0.5000  0.5000  0.0000  1
  B  B4  1  0.5000  0.5000  0.5000  1
  Se  Se5  2  0.0001  0.7393  0.5219  1
  Se  Se6  2  0.0037  0.7467  0.0497  1
  Se  Se7  2  0.4881  0.2718  0.9574  1
  Se  Se8  2  0.4962  0.7402  0.5204  1
]