data_[Y28Si4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Si  1.9000  1.1000  0.5400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0516]
_cell_length_b [13.3024]
_cell_length_c [24.0308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Y7SiSe5]
_chemical_formula_sum '[Y28 Si4 Se20]'
_cell_volume [1295.1669]
_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  0.0000  0.1386  0.0381  1
  Y  Y1  8  0.0000  0.3052  0.6815  1
  Y  Y2  8  0.0000  0.4049  0.1208  1
  Y  Y3  4  0.0000  0.0387  0.7500  1
  Si  Si4  4  0.0000  0.3079  0.2500  1
  Se  Se5  8  0.0000  0.0518  0.1445  1
  Se  Se6  8  0.0000  0.2226  0.5722  1
  Se  Se7  4  0.0000  0.5000  0.0000  1
]