data_[Sn3Se3]
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 [Pmm2]
_cell_length_a [4.2214]
_cell_length_b [20.8890]
_cell_length_c [4.3953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [SnSe]
_chemical_formula_sum '[Sn3 Se3]'
_cell_volume [387.5869]
_cell_formula_units_Z [3]
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  0.0000  0.3606  0.9438  1
  Sn  Sn1  1  0.5000  0.5000  0.4052  1
  Se  Se2  2  0.5000  0.3590  0.3631  1
  Se  Se3  1  0.0000  0.5000  0.8862  1
]