data_[Sn4Au8Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Au  2.5400  1.3500  1.0700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [14.1088]
_cell_length_b [8.3456]
_cell_length_c [6.6644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [SnAu2Se3]
_chemical_formula_sum '[Sn4 Au8 Se12]'
_cell_volume [784.7118]
_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  0.0000  0.3500  0.9107  1.0
  Au  Au1  8  0.1429  0.0036  0.5742  1.0
  Se  Se2  8  0.1615  0.2128  0.8285  1.0
  Se  Se3  4  0.0000  0.3546  0.3008  1.0
]