data_[Ba8Sm4Sn4Te20]
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
  Sn  1.9600  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.6817]
_cell_length_b [20.3291]
_cell_length_c [14.3943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2SmSnTe5]
_chemical_formula_sum '[Ba8 Sm4 Sn4 Te20]'
_cell_volume [1369.9666]
_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  0.1160  0.6826  1.0
  Ba  Ba1  4  0.0000  0.1328  0.3147  1.0
  Sm  Sm2  4  0.0000  0.2111  0.0201  1.0
  Sn  Sn3  4  0.0000  0.4523  0.4453  1.0
  Te  Te4  4  0.0000  0.0503  0.0710  1.0
  Te  Te5  4  0.0000  0.2877  0.6641  1.0
  Te  Te6  4  0.0000  0.3157  0.3684  1.0
  Te  Te7  4  0.0000  0.3612  0.0005  1.0
  Te  Te8  4  0.0000  0.4924  0.7573  1.0
]