data_[Cs4Sc4Cd4Se12]
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
  Cd  1.6900  1.5500  1.0900
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.9286]
_cell_length_b [4.1111]
_cell_length_c [9.4742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3770]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsScCdSe3]
_chemical_formula_sum '[Cs4 Sc4 Cd4 Se12]'
_cell_volume [686.8900]
_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  0.1542  0.0000  0.0562  1
  Sc  Sc1  4  0.1730  0.0000  0.5693  1
  Cd  Cd2  4  0.0055  0.5000  0.7161  1
  Se  Se3  4  0.1598  0.5000  0.7482  1
  Se  Se4  4  0.1729  0.5000  0.3739  1
  Se  Se5  2  0.0000  0.0000  0.5000  1
  Se  Se6  2  0.0000  0.5000  0.0000  1
]