data_[Li4Ac8Al4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ac  1.1000  1.9500  1.2600
  Al  1.6100  1.2500  0.6750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2028]
_cell_length_b [18.3106]
_cell_length_c [12.2857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiAc2AlSe5]
_chemical_formula_sum '[Li4 Ac8 Al4 Se20]'
_cell_volume [945.4467]
_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
[
  Li  Li0  4  0.0000  0.2139  0.0215  1
  Ac  Ac1  4  0.0000  0.1236  0.6856  1
  Ac  Ac2  4  0.0000  0.1317  0.3064  1
  Al  Al3  4  0.0000  0.4304  0.4511  1
  Se  Se4  4  0.0000  0.0439  0.0526  1
  Se  Se5  4  0.0000  0.2944  0.6632  1
  Se  Se6  4  0.0000  0.3136  0.3617  1
  Se  Se7  4  0.0000  0.3558  0.0007  1
  Se  Se8  4  0.0000  0.4981  0.2812  1
]