data_[Ba8Sm4Cd4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sm  1.1700  1.8500  1.2290
  Cd  1.6900  1.5500  1.0900
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3839]
_cell_length_b [19.0595]
_cell_length_c [13.3796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2SmCdSe5]
_chemical_formula_sum '[Ba8 Sm4 Cd4 Se20]'
_cell_volume [1117.9355]
_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
[
  Ba  Ba0  4  0.0000  0.1145  0.6869  1.0
  Ba  Ba1  4  0.0000  0.1291  0.3156  1.0
  Sm  Sm2  4  0.0000  0.2075  0.0146  1.0
  Cd  Cd3  4  0.0000  0.4504  0.4462  1.0
  Se  Se4  4  0.0000  0.0527  0.0593  1.0
  Se  Se5  4  0.0000  0.2905  0.6617  1.0
  Se  Se6  4  0.0000  0.3100  0.3663  1.0
  Se  Se7  4  0.0000  0.3573  0.0053  1.0
  Se  Se8  4  0.0000  0.4957  0.7681  1.0
]