# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'TiFeSi'
_chemical_formula_sum 'Fe Si Ti'

loop_
_publ_author_name
 'W. Jeitschko'
_journal_name_full_name
;
 Acta Crystallographica Section B: Structural Science
;
_journal_volume 26
_journal_year 1970
_journal_page_first 815
_journal_page_last 822
_publ_Section_title
;
 The crystal structure of TiFeSi and related compounds
;

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

_aflow_title 'TiFeSi Structure'
_aflow_proto 'ABC_oI36_46_ac_bc_3b'
_aflow_params 'a,b/a,c/a,z_{1},y_{2},z_{2},y_{3},z_{3},y_{4},z_{4},y_{5},z_{5},x_{6},y_{6},z_{6},x_{7},y_{7},z_{7}'
_aflow_params_values '6.9969353511,1.54780620265,0.898527940538,0.25,0.5253,0.0054,0.7207,0.7706,-0.0021,-0.0823,0.2996,0.7963,0.5295,0.6236,0.1199,0.006,0.3325,0.4952'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'oI36'

_cell_length_a    6.9969353511
_cell_length_b    10.8298999360
_cell_length_c    6.2869419111
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 90.0000000000
 
_symmetry_space_group_name_H-M "I m a 2"
_symmetry_Int_Tables_number 46
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -x+1/2,y,z
4 x+1/2,-y,z
5 x+1/2,y+1/2,z+1/2
6 -x+1/2,-y+1/2,z+1/2
7 -x,y+1/2,z+1/2
8 x,-y+1/2,z+1/2
 
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   4 a 0.00000 0.00000  0.25000  1.00000
Si1 Si   4 b 0.25000 0.52530  0.00540  1.00000
Ti1 Ti   4 b 0.25000 0.72070  0.77060  1.00000
Ti2 Ti   4 b 0.25000 -0.00210 -0.08230 1.00000
Ti3 Ti   4 b 0.25000 0.29960  0.79630  1.00000
Fe2 Fe   8 c 0.52950 0.62360  0.11990  1.00000
Si2 Si   8 c 0.00600 0.33250  0.49520  1.00000
