# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Rutile'
_chemical_formula_sum 'Ti O2'
 
loop_
_publ_author_name
 'R. Jeffrey Swope'
 'Joseph R. Smyth'
 'Allen C. Larson'
_journal_name_full
;
American Mineralogist
;
_journal_volume 80
_journal_year 1995
_journal_page_first 448
_journal_page_last 453
_publ_Section_title
;
 H in rutile-type compounds: I. Single-crystal neutron and X-ray diffraction study of H in rutile
;

# Found in  AMS Database

_aflow_proto 'A2B_tP6_136_f_a' 
_aflow_params 'a,c/a,x2' 
_aflow_params_values '4.5922,0.644005052045,0.30496' 
_aflow_Strukturbericht 'C4' 
_aflow_Pearson 'tP6' 

_symmetry_space_group_name_Hall "-P 4n 2n"
_symmetry_space_group_name_H-M "P 42/m n m"
_symmetry_Int_Tables_number 136

_cell_length_a    4.59220
_cell_length_b    4.59220
_cell_length_c    2.95740
_cell_angle_alpha 90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma 90.00000
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z+1/2
3 -x+1/2,y+1/2,-z+1/2
4 -x,-y,z
5 -y,-x,-z
6 -y+1/2,x+1/2,z+1/2
7 y+1/2,-x+1/2,z+1/2
8 y,x,-z
9 -x,-y,-z
10 -x+1/2,y+1/2,z+1/2
11 x+1/2,-y+1/2,z+1/2
12 x,y,-z
13 y,x,z
14 y+1/2,-x+1/2,-z+1/2
15 -y+1/2,x+1/2,-z+1/2
16 -y,-x,z
 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti1 Ti   2 a 0.00000 0.00000 0.00000 1.00000
O1  O    4 f 0.30496 0.30496 0.00000 1.00000
