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 [P2_1/c]
_cell_length_a [7.8121]
_cell_length_b [13.1060]
_cell_length_c [6.2931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7034]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsBSe3]
_chemical_formula_sum '[Cs4 B4 Se12]'
_cell_volume [623.2187]
_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  0.2604  0.5784  0.2076  1.0
  B  B1  4  0.2892  0.2325  0.3187  1.0
  Se  Se2  4  0.0652  0.1806  0.8263  1.0
  Se  Se3  4  0.1956  0.0972  0.1683  1.0
  Se  Se4  4  0.4409  0.1983  0.6291  1.0
]