data_[Ge3Sb9Se18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ge  2.0100  1.2500  0.7700
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.0310]
_cell_length_b [7.0310]
_cell_length_c [22.1844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ge(SbSe2)3]
_chemical_formula_sum '[Ge3 Sb9 Se18]'
_cell_volume [949.7452]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.8521  1
  Sb  Sb1  3  0.0000  0.0000  0.1738  1
  Sb  Sb2  3  0.0000  0.0000  0.3456  1
  Sb  Sb3  3  0.0000  0.0000  0.6744  1
  Se  Se4  9  0.0460  0.3339  0.9073  1
  Se  Se5  9  0.0545  0.7114  0.4107  1
]