data_[Ti3Te3Cl3]
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 [Pm]
_cell_length_a [9.7777]
_cell_length_b [3.6568]
_cell_length_c [19.8378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [TiTeCl]
_chemical_formula_sum '[Ti3 Te3 Cl3]'
_cell_volume [709.2996]
_cell_formula_units_Z [3]
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  0.1067  0.0000  0.4395  1
  Ti  Ti1  1  0.3863  0.5000  0.5172  1
  Ti  Ti2  1  0.8249  0.0000  0.5164  1
  Te  Te3  1  0.2733  0.5000  0.3809  1
  Te  Te4  1  0.5652  0.0000  0.4628  1
  Te  Te5  1  0.8957  0.5000  0.4122  1
  Cl  Cl6  1  0.2027  0.0000  0.5492  1
  Cl  Cl7  1  0.4535  0.5000  0.6247  1
  Cl  Cl8  1  0.8499  0.5000  0.5970  1
]