data_[Ti3Te2Cl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Te  2.1000  1.4000  1.2933
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.3770]
_cell_length_b [3.3770]
_cell_length_c [22.7517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ti3(TeCl2)2]
_chemical_formula_sum '[Ti3 Te2 Cl4]'
_cell_volume [224.6959]
_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  1  0.0000  0.0000  0.6457  1
  Ti  Ti1  1  0.3333  0.6667  0.3311  1
  Ti  Ti2  1  0.3333  0.6667  0.9822  1
  Te  Te3  1  0.0000  0.0000  0.0689  1
  Te  Te4  1  0.0000  0.0000  0.8956  1
  Cl  Cl5  1  0.0000  0.0000  0.2627  1
  Cl  Cl6  1  0.0000  0.0000  0.3996  1
  Cl  Cl7  1  0.3333  0.6667  0.5772  1
  Cl  Cl8  1  0.3333  0.6667  0.7141  1
]