data_[Y12Al4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  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 [11.2744]
_cell_length_b [13.9874]
_cell_length_c [6.7819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Y3AlSe6]
_chemical_formula_sum '[Y12 Al4 Se24]'
_cell_volume [1069.4938]
_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
[
  Y  Y0  8  0.1834  0.0987  0.9852  1.0
  Y  Y1  4  0.0000  0.4029  0.8861  1.0
  Al  Al2  4  0.0000  0.2020  0.5239  1.0
  Se  Se3  8  0.1630  0.4669  0.1842  1.0
  Se  Se4  8  0.1668  0.2676  0.7005  1.0
  Se  Se5  4  0.0000  0.0411  0.6658  1.0
  Se  Se6  4  0.0000  0.2177  0.1698  1.0
]