data_global
_amcsd_formula_title 'TiCl4'
loop_
_publ_author_name
'Dawson A'
'Parkin A'
'Parsons S'
'Pulham C R'
'Young A L C'
_journal_name_full 'Acta Crystallographica, Section E'
_journal_volume 58 
_journal_year 2002
_journal_page_first i95
_journal_page_last i97
_publ_section_title
;
 Titanium(IV) chloride at 150 K
 Note: Sample at T = 150 K
;
_database_code_amcsd 0010387
_chemical_formula_sum 'Ti Cl4'
_cell_length_a 9.670
_cell_length_b 6.4737
_cell_length_c 9.682
_cell_angle_alpha 90
_cell_angle_beta 102.168
_cell_angle_gamma 90
_cell_volume 592.483
_exptl_crystal_density_diffrn      2.127
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ti   0.25088   0.07670   0.13332   0.01910
Cl2   0.18975   0.39226   0.07654   0.03140
Cl3   0.07718  -0.08326   0.19569   0.03210
Cl4   0.30678  -0.07972  -0.04467   0.03140
Cl5   0.43145   0.07485   0.30888   0.03000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ti 0.01960 0.01730 0.02060 0.00010 0.00459 0.00010
Cl2 0.03730 0.02040 0.03610 0.00472 0.00680 0.00359
Cl3 0.02650 0.03510 0.03600 -0.00590 0.00910 0.00589
Cl4 0.03510 0.03250 0.02770 0.00338 0.00890 -0.00681
Cl5 0.02650 0.03190 0.02840 0.00021 -0.00150 -0.00142