data_[Ti2Tl1In1Cl8]
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
  In  1.7800  1.5500  0.9400
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [7.3438]
_cell_length_b [7.3438]
_cell_length_c [9.9005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Ti2TlInCl8]
_chemical_formula_sum '[Ti2 Tl1 In1 Cl8]'
_cell_volume [462.4091]
_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
[
  Ti  Ti0  2  0.3333  0.6667  0.1963  1.0
  Tl  Tl1  1  0.0000  0.0000  0.0000  1.0
  In  In2  1  0.0000  0.0000  0.5000  1.0
  Cl  Cl3  6  0.0885  0.7521  0.2668  1.0
  Cl  Cl4  2  0.3333  0.6667  0.9694  1.0
]