data_[Sc12Al4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [10.7457]
_cell_length_b [13.4027]
_cell_length_c [6.4984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sc3AlSe6]
_chemical_formula_sum '[Sc12 Al4 Se24]'
_cell_volume [935.9085]
_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
[
  Sc  Sc0  8  0.1835  0.0968  0.0129  1.0
  Sc  Sc1  4  0.0000  0.4060  0.1169  1.0
  Al  Al2  4  0.0000  0.2057  0.4804  1.0
  Se  Se3  8  0.1639  0.4642  0.8169  1.0
  Se  Se4  8  0.1707  0.2744  0.2899  1.0
  Se  Se5  4  0.0000  0.0399  0.3293  1.0
  Se  Se6  4  0.0000  0.2180  0.8487  1.0
]