data_[Cs8Ni12Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [6.2664]
_cell_length_b [10.6924]
_cell_length_c [15.2826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Cs2Ni3Se4]
_chemical_formula_sum '[Cs8 Ni12 Se16]'
_cell_volume [1023.9875]
_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  8  0.0000  0.0000  0.3451  1.0
  Ni  Ni1  8  0.2500  0.2500  0.0000  1.0
  Ni  Ni2  4  0.0000  0.0000  0.0000  1.0
  Se  Se3  16  0.0000  0.1673  0.0996  1.0
]