data_[Zr3Ti4Tl2]
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 [P-3m1]
_cell_length_a [4.8214]
_cell_length_b [4.8214]
_cell_length_c [8.9433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Zr3(Ti2Tl)2]
_chemical_formula_sum '[Zr3 Ti4 Tl2]'
_cell_volume [180.0395]
_cell_formula_units_Z [1]
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  0.3333  0.6667  0.5624  1
  Zr  Zr1  1  0.0000  0.0000  0.0000  1
  Ti  Ti2  2  0.0000  0.0000  0.3400  1
  Ti  Ti3  2  0.3333  0.6667  0.8994  1
  Tl  Tl4  2  0.3333  0.6667  0.2204  1
]