data_[Cs2Nb2Se6]
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 [P2_1/m]
_cell_length_a [4.2105]
_cell_length_b [10.8293]
_cell_length_c [8.8345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2393]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsNbSe3]
_chemical_formula_sum '[Cs2 Nb2 Se6]'
_cell_volume [392.1196]
_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
[
  Cs  Cs0  2  0.2473  0.2500  0.4192  1
  Nb  Nb1  2  0.0404  0.7500  0.1329  1
  Se  Se2  4  0.1185  0.5764  0.2966  1
  Se  Se3  2  0.4616  0.7500  0.9698  1
]