data_[Ac8Sc4Cu4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Sc  1.3600  1.6000  0.8850
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1741]
_cell_length_b [17.9505]
_cell_length_c [12.3627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ac2ScCuSe5]
_chemical_formula_sum '[Ac8 Sc4 Cu4 Se20]'
_cell_volume [926.3140]
_cell_formula_units_Z [4]
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  4  0.0000  0.1129  0.6902  1
  Ac  Ac1  4  0.0000  0.1260  0.3112  1
  Sc  Sc2  4  0.0000  0.1914  0.0120  1
  Cu  Cu3  4  0.0000  0.4318  0.4516  1
  Se  Se4  4  0.0000  0.0489  0.0532  1
  Se  Se5  4  0.0000  0.2899  0.6606  1
  Se  Se6  4  0.0000  0.3066  0.3604  1
  Se  Se7  4  0.0000  0.3484  0.0041  1
  Se  Se8  4  0.0000  0.4998  0.7806  1
]