data_[Ac8Er4Sc4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Er  1.2400  1.7500  1.0300
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2139]
_cell_length_b [17.4554]
_cell_length_c [13.2930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ac2ErScSe5]
_chemical_formula_sum '[Ac8 Er4 Sc4 Se20]'
_cell_volume [977.7819]
_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  0.1051  0.6862  1
  Ac  Ac1  4  0.0000  0.1431  0.3079  1
  Er  Er2  4  0.0000  0.2070  0.0124  1
  Sc  Sc3  4  0.0000  0.4714  0.4552  1
  Se  Se4  4  0.0000  0.0542  0.0685  1
  Se  Se5  4  0.0000  0.2804  0.6592  1
  Se  Se6  4  0.0000  0.3232  0.3672  1
  Se  Se7  4  0.0000  0.3708  0.9991  1
  Se  Se8  4  0.0000  0.4862  0.7682  1
]