data_[Ge8Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.2123]
_cell_length_b [3.8598]
_cell_length_c [4.0372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3169]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ge2Se]
_chemical_formula_sum '[Ge8 Se4]'
_cell_volume [266.0368]
_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
[
  Ge  Ge0  4  0.0783  0.0000  0.5728  1
  Ge  Ge1  4  0.2491  0.5000  0.2452  1
  Se  Se2  4  0.0988  0.5000  0.1642  1
]