data_[Cs2Nb2Ni2Se6]
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
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.3055]
_cell_length_b [3.7247]
_cell_length_c [9.9140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3497]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsNbNiSe3]
_chemical_formula_sum '[Cs2 Nb2 Ni2 Se6]'
_cell_volume [307.9145]
_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  0.0091  0.7500  0.2610  1.0
  Nb  Nb1  2  0.4689  0.7500  0.1769  1.0
  Ni  Ni2  2  0.4804  0.2500  0.3900  1.0
  Se  Se3  2  0.2604  0.2500  0.1459  1.0
  Se  Se4  2  0.3384  0.2500  0.5474  1.0
  Se  Se5  2  0.3471  0.7500  0.8688  1.0
]