data_[Sn2Au2Se8]
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 [C2/m]
_cell_length_a [12.4235]
_cell_length_b [3.9669]
_cell_length_c [6.8292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9405]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SnAuSe4]
_chemical_formula_sum '[Sn2 Au2 Se8]'
_cell_volume [285.6079]
_cell_formula_units_Z [2]
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  0.5000  0.5000  1.0
  Au  Au1  2  0.0000  0.0000  0.0000  1.0
  Se  Se2  4  0.1325  0.0000  0.4368  1.0
  Se  Se3  4  0.1570  0.5000  0.9810  1.0
]