data_[Cs2Ni4Se2S2]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.7862]
_cell_length_b [3.9586]
_cell_length_c [7.9022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2161]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsNi2SeS]
_chemical_formula_sum '[Cs2 Ni4 Se2 S2]'
_cell_volume [236.1098]
_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  0.0541  0.7500  0.7532  1
  Ni  Ni1  2  0.4893  0.7500  0.6117  1
  Ni  Ni2  2  0.4950  0.2500  0.8539  1
  Se  Se3  2  0.3334  0.2500  0.0806  1
  S  S4  2  0.3379  0.2500  0.5806  1
]