data_[Zr4Tl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.4147]
_cell_length_b [4.3426]
_cell_length_c [10.4862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrTl2]
_chemical_formula_sum '[Zr4 Tl8]'
_cell_volume [292.1120]
_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
[
  Zr  Zr0  4  0.1161  0.2500  0.1016  1.0
  Tl  Tl1  4  0.1300  0.2500  0.4342  1.0
  Tl  Tl2  4  0.1440  0.2500  0.7652  1.0
]