# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Ti3O'
_chemical_formula_sum 'O Ti3'

loop_
_publ_author_name
 'A. Jostsons'
 'A. S. Malin'
_journal_name_full_name
;
 Acta Crystallographica Section B: Structural Science
;
_journal_volume 24
_journal_year 1968
_journal_page_first 211
_journal_page_last 213
_publ_Section_title
;
 The ordered structure of Ti$_{3}$O
;

# Found in Pearson's Crystal Data - Crystal Structure Database for Inorganic Compounds, 2013

_aflow_title 'Ti$_{3}$O (Room-temperature) Structure'
_aflow_proto 'AB3_hP24_149_acgi_3l'
_aflow_params 'a,c/a,z_{3},z_{4},x_{5},y_{5},z_{5},x_{6},y_{6},z_{6},x_{7},y_{7},z_{7}'
_aflow_params_values '5.1418156677,2.78268310709,0.33333,0.33333,0.0,0.33333,0.421,0.33333,0.33333,0.246,0.0,0.33333,0.088'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'hP24'

_cell_length_a    5.1418156677
_cell_length_b    5.1418156677
_cell_length_c    14.3080435983
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 120.0000000000
 
_symmetry_space_group_name_H-M "P 3 1 2"
_symmetry_Int_Tables_number 149
 
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,x-y,-z
5 -x+y,y,-z
6 -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
O1  O    1 a 0.00000 0.00000 0.00000 1.00000
O2  O    1 c 0.33333 0.66667 0.00000 1.00000
O3  O    2 g 0.00000 0.00000 0.33333 1.00000
O4  O    2 i 0.66667 0.33333 0.33333 1.00000
Ti1 Ti   6 l 0.00000 0.33333 0.42100 1.00000
Ti2 Ti   6 l 0.33333 0.33333 0.24600 1.00000
Ti3 Ti   6 l 0.00000 0.33333 0.08800 1.00000
