data_[Sn8Se12]
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 [Cc]
_cell_length_a [7.9814]
_cell_length_b [12.8817]
_cell_length_c [7.6530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4539]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Sn2Se3]
_chemical_formula_sum '[Sn8 Se12]'
_cell_volume [746.3684]
_cell_formula_units_Z [4]
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  4  0.2076  0.0358  0.9674  1.0
  Sn  Sn1  4  0.2845  0.3983  0.1484  1.0
  Se  Se2  4  0.0685  0.2130  0.8792  1.0
  Se  Se3  4  0.4289  0.0136  0.2944  1.0
  Se  Se4  4  0.4387  0.5860  0.3580  1.0
]