data_[Sn6Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P6_1]
_cell_length_a [19.6935]
_cell_length_b [19.6935]
_cell_length_c [3.8386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [169]
_chemical_formula_structural [SnSe]
_chemical_formula_sum '[Sn6 Se6]'
_cell_volume [1289.2927]
_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  6  0.0681  0.8915  0.2324  1
  Se  Se1  6  0.1322  0.2751  0.0682  1
]