data_[Cs4Nb4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Nb  1.6000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.2369]
_cell_length_b [14.7139]
_cell_length_c [8.5071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsNbSe3]
_chemical_formula_sum '[Cs4 Nb4 Se12]'
_cell_volume [780.6916]
_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  0.0000  0.0000  0.5000  1.0
  Nb  Nb1  4  0.2215  0.7500  0.7965  1.0
  Se  Se2  8  0.0062  0.1263  0.1142  1.0
  Se  Se3  4  0.0342  0.7500  0.5154  1.0
]