# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Titanium Disilicide'
_chemical_formula_sum 'Ti Si2'
 
loop_
_publ_author_name
 'W. Jeitschko'
_journal_name_full
;
Acta Crystallographica B
;
_journal_volume 33
_journal_year 1977
_journal_page_first 2347
_journal_page_last 2348
_publ_Section_title
;
 Refinement of the crystal structure of TiSi$_2$ and some comments on bonding in TiSi$_2$ and related compounds
;

_aflow_proto 'A2B_oF24_70_e_a' 
_aflow_params 'a,b/a,c/a,x2' 
_aflow_params_values '8.2671,0.580614725841,1.0342804611,0.4615' 
_aflow_Strukturbericht 'C54' 
_aflow_Pearson 'oF24' 

_symmetry_space_group_name_Hall "-F 2uv 2vw"
_symmetry_space_group_name_H-M "F d d d:2"
_symmetry_Int_Tables_number 70

_cell_length_a    8.26710
_cell_length_b    4.80000
_cell_length_c    8.55050
_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,-y+3/4,-z+3/4
3 -x+3/4,y,-z+3/4
4 -x+3/4,-y+3/4,z
5 -x,-y,-z
6 -x,y+1/4,z+1/4
7 x+1/4,-y,z+1/4
8 x+1/4,y+1/4,-z
9 x,y+1/2,z+1/2
10 x,-y+1/4,-z+1/4
11 -x+3/4,y+1/2,-z+1/4
12 -x+3/4,-y+1/4,z+1/2
13 -x,-y+1/2,-z+1/2
14 -x,y+3/4,z+3/4
15 x+1/4,-y+1/2,z+3/4
16 x+1/4,y+3/4,-z+1/2
17 x+1/2,y,z+1/2
18 x+1/2,-y+3/4,-z+1/4
19 -x+1/4,y,-z+1/4
20 -x+1/4,-y+3/4,z+1/2
21 -x+1/2,-y,-z+1/2
22 -x+1/2,y+1/4,z+3/4
23 x+3/4,-y,z+3/4
24 x+3/4,y+1/4,-z+1/2
25 x+1/2,y+1/2,z
26 x+1/2,-y+1/4,-z+3/4
27 -x+1/4,y+1/2,-z+3/4
28 -x+1/4,-y+1/4,z
29 -x+1/2,-y+1/2,-z
30 -x+1/2,y+3/4,z+1/4
31 x+3/4,-y+1/2,z+1/4
32 x+3/4,y+3/4,-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   8 a 0.12500 0.12500 0.12500 1.00000
Si1 Si  16 e 0.46150 0.12500 0.12500 1.00000
