data_[Ti4Tl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.9469]
_cell_length_b [6.7249]
_cell_length_c [4.9724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [TiTl]
_chemical_formula_sum '[Ti4 Tl4]'
_cell_volume [165.4202]
_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
[
  Ti  Ti0  2  0.0000  0.2870  0.5766  1
  Ti  Ti1  1  0.0000  0.5000  0.0755  1
  Ti  Ti2  1  0.5000  0.5000  0.5906  1
  Tl  Tl3  2  0.5000  0.2779  0.0932  1
  Tl  Tl4  1  0.0000  0.0000  0.0723  1
  Tl  Tl5  1  0.5000  0.0000  0.5886  1
]