data_[Sn6Te2Se6]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.9830]
_cell_length_b [4.0726]
_cell_length_c [11.8177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2648]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sn3TeSe3]
_chemical_formula_sum '[Sn6 Te2 Se6]'
_cell_volume [432.0036]
_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
[
  Sn  Sn0  2  0.1321  0.7500  0.1180  1
  Sn  Sn1  2  0.1628  0.7500  0.6447  1
  Sn  Sn2  2  0.3787  0.2500  0.3578  1
  Te  Te3  2  0.1219  0.7500  0.3764  1
  Se  Se4  2  0.0973  0.7500  0.8835  1
  Se  Se5  2  0.3410  0.2500  0.1199  1
  Se  Se6  2  0.3794  0.2500  0.6359  1
]