data_[Ge24Se48]
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 [Fdd2]
_cell_length_a [12.3291]
_cell_length_b [24.0320]
_cell_length_c [7.9416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [GeSe2]
_chemical_formula_sum '[Ge24 Se48]'
_cell_volume [2353.0377]
_cell_formula_units_Z [24]
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  16  0.1225  0.3602  0.5007  1.0
  Ge  Ge1  8  0.0000  0.0000  0.0068  1.0
  Se  Se2  16  0.0309  0.4237  0.3151  1.0
  Se  Se3  16  0.0618  0.3690  0.7876  1.0
  Se  Se4  16  0.0888  0.2659  0.4213  1.0
]