data_[Y12Tl4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.2493]
_cell_length_b [14.0873]
_cell_length_c [6.9523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Y3TlSe6]
_chemical_formula_sum '[Y12 Tl4 Se24]'
_cell_volume [1101.7433]
_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  0.1858  0.0970  0.0154  1.0
  Y  Y1  4  0.0000  0.4081  0.1142  1.0
  Tl  Tl2  4  0.0000  0.2032  0.4970  1.0
  Se  Se3  8  0.1634  0.4648  0.8179  1.0
  Se  Se4  8  0.1763  0.2747  0.2743  1.0
  Se  Se5  4  0.0000  0.0297  0.3122  1.0
  Se  Se6  4  0.0000  0.2223  0.8761  1.0
]