data_[Ba8Y4Sn4Te20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Y  1.2200  1.8000  1.0400
  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 [4.6432]
_cell_length_b [20.2822]
_cell_length_c [14.4520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2YSnTe5]
_chemical_formula_sum '[Ba8 Y4 Sn4 Te20]'
_cell_volume [1361.0053]
_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  0.1161  0.6821  1.0
  Ba  Ba1  4  0.0000  0.1346  0.3144  1.0
  Y  Y2  4  0.0000  0.2106  0.0211  1.0
  Sn  Sn3  4  0.0000  0.4528  0.4448  1.0
  Te  Te4  4  0.0000  0.0517  0.0709  1.0
  Te  Te5  4  0.0000  0.2873  0.6618  1.0
  Te  Te6  4  0.0000  0.3149  0.3719  1.0
  Te  Te7  4  0.0000  0.3593  0.0003  1.0
  Te  Te8  4  0.0000  0.4916  0.7566  1.0
]