data_[Ba8Sm4Cd4Te20]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.6256]
_cell_length_b [20.3956]
_cell_length_c [14.2181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2SmCdTe5]
_chemical_formula_sum '[Ba8 Sm4 Cd4 Te20]'
_cell_volume [1341.3481]
_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  0.1166  0.6883  1.0
  Ba  Ba1  4  0.0000  0.1269  0.3190  1.0
  Sm  Sm2  4  0.0000  0.2053  0.0160  1.0
  Cd  Cd3  4  0.0000  0.4426  0.4414  1.0
  Te  Te4  4  0.0000  0.0507  0.0577  1.0
  Te  Te5  4  0.0000  0.2923  0.6658  1.0
  Te  Te6  4  0.0000  0.3060  0.3627  1.0
  Te  Te7  4  0.0000  0.3565  0.0074  1.0
  Te  Te8  4  0.0000  0.4965  0.7658  1.0
]