data_[Y4Al4Se12]
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 [Cm]
_cell_length_a [22.4764]
_cell_length_b [4.0310]
_cell_length_c [6.6803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5779]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [YAlSe3]
_chemical_formula_sum '[Y4 Al4 Se12]'
_cell_volume [605.2262]
_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  2  0.0108  0.5000  0.9616  1.0
  Y  Y1  2  0.1702  0.0000  0.4672  1.0
  Al  Al2  2  0.2195  0.5000  0.0404  1.0
  Al  Al3  2  0.4615  0.5000  0.5314  1.0
  Se  Se4  2  0.0597  0.0000  0.6950  1.0
  Se  Se5  2  0.1213  0.5000  0.1972  1.0
  Se  Se6  2  0.2283  0.5000  0.6862  1.0
  Se  Se7  2  0.2674  0.0000  0.1824  1.0
  Se  Se8  2  0.4136  0.0000  0.6703  1.0
  Se  Se9  2  0.4527  0.5000  0.1766  1.0
]