data_[Sn2Ge6Se8]
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 [Pmn2_1]
_cell_length_a [7.5328]
_cell_length_b [11.4482]
_cell_length_c [6.0136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [SnGe3Se4]
_chemical_formula_sum '[Sn2 Ge6 Se8]'
_cell_volume [518.5913]
_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  0.8361  0.9451  1
  Ge  Ge1  4  0.2499  0.3319  0.9629  1
  Ge  Ge2  2  0.0000  0.1832  0.4612  1
  Se  Se3  4  0.2442  0.3343  0.4095  1
  Se  Se4  2  0.0000  0.1809  0.9085  1
  Se  Se5  2  0.0000  0.8204  0.4251  1
]