# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Cementite'
_chemical_formula_sum 'Fe3 C'
 
loop_
_publ_author_name
 'F. H. Herbstein'
 'J. Smuts'
_journal_name_full
;
Acta Crystallographica
;
_journal_volume 17
_journal_year 1964
_journal_page_first 1331
_journal_page_last 1332
_publ_Section_title
;
 Comparison of X-ray and neutron-diffraction refinements of the structure of cementite Fe$_3$C
;

# Found in  AMS Database

_aflow_proto 'AB3_oP16_62_c_cd' 
_aflow_params 'a,b/a,c/a,x1,z1,x2,z2,x3,y3,z3' 
_aflow_params_values '5.09,1.3257367387,0.888605108055,0.39,0.05,0.036,0.852,0.186,0.063,0.328' 
_aflow_Strukturbericht 'D0_11' 
_aflow_Pearson 'oP16' 

_symmetry_space_group_name_Hall "-P 2ac 2n"
_symmetry_space_group_name_H-M "P n m a"
_symmetry_Int_Tables_number 62

_cell_length_a    5.09000
_cell_length_b    6.74800
_cell_length_c    4.52300
_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,y+1/2,-z
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x+1/2,y+1/2,z+1/2
7 x,-y+1/2,z
8 x+1/2,y,-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
C1  C    4 c 0.39000  0.25000 0.05000 1.00000
Fe1 Fe   4 c 0.03600  0.25000 0.85200 1.00000
Fe2 Fe   8 d 0.18600  0.06300 0.32800 1.00000
