data_[Ba2Sn10Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.0407]
_cell_length_b [13.8341]
_cell_length_c [7.9805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4260]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaSn5Te6]
_chemical_formula_sum '[Ba2 Sn10 Te12]'
_cell_volume [837.1833]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1
  Sn  Sn1  4  0.0000  0.1641  0.5000  1
  Sn  Sn2  4  0.0000  0.3346  0.0000  1
  Sn  Sn3  2  0.0000  0.5000  0.5000  1
  Te  Te4  8  0.2380  0.3250  0.7400  1
  Te  Te5  4  0.2335  0.5000  0.2541  1
]