data_[Zr8Ti2Tl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.8871]
_cell_length_b [5.2185]
_cell_length_c [6.2029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6885]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr4TiTl]
_chemical_formula_sum '[Zr8 Ti2 Tl2]'
_cell_volume [266.2972]
_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  4  0.1541  0.5000  0.0026  1
  Zr  Zr1  4  0.1724  0.5000  0.5214  1
  Ti  Ti2  2  0.0000  0.0000  0.0000  1
  Tl  Tl3  2  0.0000  0.0000  0.5000  1
]