data_[Cs2Sc2Ni2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sc  1.3600  1.6000  0.8850
  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 [9.5648]
_cell_length_b [3.9531]
_cell_length_c [9.9424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3143]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsScNiSe3]
_chemical_formula_sum '[Cs2 Sc2 Ni2 Se6]'
_cell_volume [342.5793]
_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  0.2149  0.2500  0.2446  1.0
  Sc  Sc1  2  0.3328  0.7500  0.8648  1.0
  Ni  Ni2  2  0.0769  0.2500  0.5984  1.0
  Se  Se3  2  0.1334  0.2500  0.8550  1.0
  Se  Se4  2  0.1885  0.7500  0.5534  1.0
  Se  Se5  2  0.4800  0.7500  0.1566  1.0
]