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 [4.6371]
_cell_length_b [20.4688]
_cell_length_c [14.1385]
_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 [1341.9724]
_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
  Ba  Ba1  4  0.0000  0.1271  0.3192  1
  Sm  Sm2  4  0.0000  0.2059  0.0160  1
  Cd  Cd3  4  0.0000  0.4424  0.4417  1
  Te  Te4  4  0.0000  0.0509  0.0580  1
  Te  Te5  4  0.0000  0.2929  0.6662  1
  Te  Te6  4  0.0000  0.3065  0.3623  1
  Te  Te7  4  0.0000  0.3564  0.0072  1
  Te  Te8  4  0.0000  0.4962  0.7651  1
]