data_[Cs4Sc4Se8]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.3840]
_cell_length_b [10.6052]
_cell_length_c [7.6887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.2521]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CsScSe2]
_chemical_formula_sum '[Cs4 Sc4 Se8]'
_cell_volume [626.7302]
_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  4  0.2882  0.1227  0.2546  1.0
  Sc  Sc1  4  0.3171  0.3754  0.7543  1.0
  Se  Se2  4  0.0106  0.3166  0.3655  1.0
  Se  Se3  4  0.3941  0.4288  0.1428  1.0
]