data_[Zr2Tl8]
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 [Pba2]
_cell_length_a [5.8614]
_cell_length_b [6.0161]
_cell_length_c [20.8047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [32]
_chemical_formula_structural [ZrTl4]
_chemical_formula_sum '[Zr2 Tl8]'
_cell_volume [733.6377]
_cell_formula_units_Z [2]
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  2  0.0000  0.5000  0.6423  1
  Tl  Tl1  4  0.2474  0.6285  0.3635  1
  Tl  Tl2  2  0.0000  0.0000  0.6260  1
  Tl  Tl3  2  0.0000  0.5000  0.5049  1
]