data_[Sr8Sc4Al4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Sc  1.3600  1.6000  0.8850
  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 [4.0430]
_cell_length_b [18.3155]
_cell_length_c [12.8718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sr2ScAlSe5]
_chemical_formula_sum '[Sr8 Sc4 Al4 Se20]'
_cell_volume [953.1602]
_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
[
  Sr  Sr0  4  0.0000  0.1195  0.6824  1.0
  Sr  Sr1  4  0.0000  0.1269  0.3205  1.0
  Sc  Sc2  4  0.0000  0.2097  0.0272  1.0
  Al  Al3  4  0.0000  0.4365  0.4330  1.0
  Se  Se4  4  0.0000  0.0508  0.0403  1.0
  Se  Se5  4  0.0000  0.2925  0.6664  1.0
  Se  Se6  4  0.0000  0.3101  0.3761  1.0
  Se  Se7  4  0.0000  0.3519  0.0045  1.0
  Se  Se8  4  0.0000  0.4993  0.2736  1.0
]