data_[Ba8Sm4Zn4Te20]
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
  Zn  1.6500  1.3500  0.8800
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.5555]
_cell_length_b [20.2640]
_cell_length_c [14.2016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2SmZnTe5]
_chemical_formula_sum '[Ba8 Sm4 Zn4 Te20]'
_cell_volume [1310.9698]
_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  0.1196  0.6924  1.0
  Ba  Ba1  4  0.0000  0.1233  0.3283  1.0
  Sm  Sm2  4  0.0000  0.2011  0.0201  1.0
  Zn  Zn3  4  0.0000  0.4366  0.4323  1.0
  Te  Te4  4  0.0000  0.0429  0.0338  1.0
  Te  Te5  4  0.0000  0.2996  0.6701  1.0
  Te  Te6  4  0.0000  0.3077  0.3650  1.0
  Te  Te7  4  0.0000  0.3533  0.0123  1.0
  Te  Te8  4  0.0000  0.4995  0.7696  1.0
]