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 [C2/m]
_cell_length_a [11.6823]
_cell_length_b [3.2742]
_cell_length_c [8.9909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2225]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrTl2]
_chemical_formula_sum '[Zr4 Tl8]'
_cell_volume [308.5118]
_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  0.1857  0.0000  0.0859  1
  Tl  Tl1  4  0.0080  0.5000  0.2196  1
  Tl  Tl2  4  0.1541  0.0000  0.5853  1
]