data_[Sn2Ge2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.9987]
_cell_length_b [3.7510]
_cell_length_c [18.2464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SnGeSe4]
_chemical_formula_sum '[Sn2 Ge2 Se8]'
_cell_volume [889.6509]
_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  0.1293  0.7500  0.0010  1
  Ge  Ge1  2  0.3798  0.2500  0.0007  1
  Se  Se2  2  0.0412  0.2500  0.0890  1
  Se  Se3  2  0.2200  0.2500  0.9144  1
  Se  Se4  2  0.3030  0.7500  0.0848  1
  Se  Se5  2  0.4594  0.7500  0.9182  1
]