data_[Ge6Se12]
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 [Cm]
_cell_length_a [9.6558]
_cell_length_b [12.6245]
_cell_length_c [17.0524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [GeSe2]
_chemical_formula_sum '[Ge6 Se12]'
_cell_volume [2078.6913]
_cell_formula_units_Z [6]
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  0.4826  0.1849  0.5694  1
  Ge  Ge1  2  0.1941  0.0000  0.5583  1
  Se  Se2  4  0.0378  0.1506  0.4899  1
  Se  Se3  4  0.0806  0.4035  0.4490  1
  Se  Se4  4  0.3019  0.1431  0.4625  1
]