data_[Y24Ge3Sb12Se9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  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 [R-3m]
_cell_length_a [8.5012]
_cell_length_b [8.5012]
_cell_length_c [20.9494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Y8GeSb4Se3]
_chemical_formula_sum '[Y24 Ge3 Sb12 Se9]'
_cell_volume [1311.1811]
_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
[
  Y  Y0  18  0.0071  0.5035  0.2455  1.0
  Y  Y1  6  0.0000  0.0000  0.2477  1.0
  Ge  Ge2  3  -0.0000  -0.0000  0.5000  1.0
  Sb  Sb3  9  0.0000  0.5000  0.0000  1.0
  Sb  Sb4  3  0.0000  0.0000  0.0000  1.0
  Se  Se5  9  0.0000  0.5000  0.5000  1.0
]