data_[Y12Sb4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.1081]
_cell_length_b [13.9965]
_cell_length_c [7.0927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Y3SbSe6]
_chemical_formula_sum '[Y12 Sb4 Se24]'
_cell_volume [1102.7308]
_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  0.1839  0.1003  0.9832  1.0
  Y  Y1  4  0.0000  0.4062  0.8815  1.0
  Sb  Sb2  4  0.0000  0.1782  0.5016  1.0
  Se  Se3  8  0.1658  0.4671  0.1780  1.0
  Se  Se4  8  0.1693  0.2675  0.7036  1.0
  Se  Se5  4  0.0000  0.0085  0.7510  1.0
  Se  Se6  4  0.0000  0.2322  0.1216  1.0
]