data_[Cs4B4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  B  2.0400  0.8500  0.4100
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.0943]
_cell_length_b [13.1341]
_cell_length_c [6.2765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1872]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CsBSe3]
_chemical_formula_sum '[Cs4 B4 Se12]'
_cell_volume [626.2777]
_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  0.2033  0.3316  0.9649  1.0
  B  B1  4  0.2460  0.0180  0.5723  1.0
  Se  Se2  4  0.0222  0.0689  0.0512  1.0
  Se  Se3  4  0.1532  0.1530  0.4096  1.0
  Se  Se4  4  0.3963  0.0515  0.9033  1.0
]