data_[Ac18Ge3Se36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.1776]
_cell_length_b [13.1776]
_cell_length_c [12.5727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ac6GeSe12]
_chemical_formula_sum '[Ac18 Ge3 Se36]'
_cell_volume [1890.7412]
_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
[
  Ac  Ac0  18  0.0566  0.7820  0.6475  1
  Ge  Ge1  3  0.0000  0.0000  0.0000  1
  Se  Se2  18  0.0421  0.8205  0.4022  1
  Se  Se3  18  0.0598  0.8646  0.8897  1
]