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 [P2]
_cell_length_a [6.0900]
_cell_length_b [20.1742]
_cell_length_c [7.8208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0518]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [SnSe]
_chemical_formula_sum '[Sn6 Se6]'
_cell_volume [960.7179]
_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  2  0.2463  0.3914  0.2211  1
  Sn  Sn1  2  0.2518  0.3839  0.7039  1
  Sn  Sn2  2  0.2748  0.6243  0.8529  1
  Se  Se3  2  0.2491  0.4823  0.4704  1
  Se  Se4  2  0.2523  0.4780  0.9495  1
  Se  Se5  2  0.2923  0.6403  0.1882  1
]