data_[Ti4As3Cl3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  As  2.1800  1.1500  0.6600
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.3061]
_cell_length_b [6.0561]
_cell_length_c [18.8978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ti4(AsCl)3]
_chemical_formula_sum '[Ti4 As3 Cl3]'
_cell_volume [607.2685]
_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  0.8089  0.2717  0.5051  1
  Ti  Ti1  1  0.3074  0.5000  0.5090  1
  Ti  Ti2  1  0.3606  0.0000  0.5022  1
  As  As3  2  0.4763  0.2601  0.3959  1
  As  As4  1  0.9303  0.5000  0.3938  1
  Cl  Cl5  2  0.4866  0.2416  0.5965  1
  Cl  Cl6  1  0.9830  0.5000  0.6000  1
]