data_[Y4Tl8]
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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.8228]
_cell_length_b [4.9872]
_cell_length_c [9.6850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [YTl2]
_chemical_formula_sum '[Y4 Tl8]'
_cell_volume [329.5517]
_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  4  0.1509  0.2500  0.1006  1.0
  Tl  Tl1  4  0.0941  0.2500  0.7587  1.0
  Tl  Tl2  4  0.1417  0.2500  0.4307  1.0
]