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 [Pm]
_cell_length_a [19.9209]
_cell_length_b [4.0132]
_cell_length_c [19.9209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [SnSe]
_chemical_formula_sum '[Sn6 Se6]'
_cell_volume [1379.2428]
_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  1  0.0564  0.0000  0.7137  1
  Sn  Sn1  1  0.1863  0.0000  0.4060  1
  Sn  Sn2  1  0.2015  0.5000  0.6276  1
  Sn  Sn3  1  0.7950  0.5000  0.5602  1
  Sn  Sn4  1  0.9029  0.0000  0.4605  1
  Sn  Sn5  1  0.9917  0.5000  0.3923  1
  Se  Se6  1  0.0583  0.5000  0.6202  1
  Se  Se7  1  0.0840  0.5000  0.3231  1
  Se  Se8  1  0.1421  0.0000  0.5201  1
  Se  Se9  1  0.7942  0.5000  0.4230  1
  Se  Se10  1  0.8906  0.0000  0.3094  1
  Se  Se11  1  0.8970  0.0000  0.6438  1
]