# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Ilmenite'
_chemical_formula_sum 'Fe Ti O3'
 
loop_
_publ_author_name
 'Barry A. Wechsler'
 'Charles T. Prewitt'
_journal_name_full
;
American Mineralogist
;
_journal_volume 69
_journal_year 1984
_journal_page_first 176
_journal_page_last 185
_publ_Section_title
;
 Crystal Structure of Ilmenite (FeTiO$_3$) at high temperature and high pressure
;

# Found in  Wyckoff, Vol. II, pp. 420

_aflow_proto 'AB3C_hR10_148_c_f_c' 
_aflow_params 'a,c/a,x1,x2,x3,y3,z3' 
_aflow_params_values '5.0884,2.76815894977,0.35537,0.1464,0.22174,0.56249,0.95095' 
_aflow_Strukturbericht '$E2_{2}$' 
_aflow_Pearson 'hR10' 

_symmetry_space_group_name_Hall "-R 3"
_symmetry_space_group_name_H-M "R -3:H"
_symmetry_Int_Tables_number 148

_cell_length_a    5.08840
_cell_length_b    5.08840
_cell_length_c    14.08550
_cell_angle_alpha 90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma 120.00000
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
7 x+1/3,y+2/3,z+2/3
8 -y+1/3,x-y+2/3,z+2/3
9 -x+y+1/3,-x+2/3,z+2/3
10 -x+1/3,-y+2/3,-z+2/3
11 y+1/3,-x+y+2/3,-z+2/3
12 x-y+1/3,x+2/3,-z+2/3
13 x+2/3,y+1/3,z+1/3
14 -y+2/3,x-y+1/3,z+1/3
15 -x+y+2/3,-x+1/3,z+1/3
16 -x+2/3,-y+1/3,-z+1/3
17 y+2/3,-x+y+1/3,-z+1/3
18 x-y+2/3,x+1/3,-z+1/3
 
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
Fe1 Fe   6 c 0.00000  0.00000 0.35537 1.00000
Ti1 Ti   6 c 0.00000  0.00000 0.14640 1.00000
O1  O   18 f -0.02332 0.29411 0.24506 1.00000
