data_[Sn6Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.7478]
_cell_length_b [6.3184]
_cell_length_c [18.2787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [SnTe]
_chemical_formula_sum '[Sn6 Te6]'
_cell_volume [1241.2746]
_cell_formula_units_Z [6]
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
[
  Sn  Sn0  4  0.3673  0.2501  0.5663  1
  Sn  Sn1  2  0.0908  0.5000  0.4733  1
  Te  Te2  4  0.3767  0.2547  0.4049  1
  Te  Te3  2  0.1304  0.0000  0.5843  1
]