data_*Rutile-TiO2-Baur

_audit_creation_date                00:10:06

_chemical_name_systematic          'Titanium oxide  '
_chemical_formula_structural       'TiO2'
_chemical_formula_sum              ' O2 TI1    '

_publ_section_title
;
Ueber die Verfeinerung der Kristallstrukturbestimmung einiger 
 Vertreter des Rutiltyps: Ti O2, Sn O2, Ge O2 und Mg F2 
;
loop_
_publ_author_name                  
  'Baur W H'
                
_journal_name_full                  'Acta Crystallogr.'
_journal_volume                       9 
_journal_year                        1956
_journal_page_first                  515
_journal_page_last                   520                   

_cell_length_a                       4.594
_cell_length_b                       4.594
_cell_length_c                       2.959
_cell_angle_alpha                    90.
_cell_angle_beta                     90.
_cell_angle_gamma                    90.
_symmetry_space_group_name_H-M      'P 42/m n m '
_symmetry_Int_Tables_number         '136'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv 
_atom_site_occupancy
Ti1 Ti   2 a   0.00000 0.00000 0.00000 0.70000 1.00000
O1  O    4 f   0.30600 0.30600 0.00000 0.70000 1.00000

_refine_ls_R_factor_all              0.07