# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Upper Bainite'
_chemical_formula_sum 'Fe3 C'
 
loop_
_publ_author_name
 'Marianne Reibold'
 'Alexander A. Levin'
 'Dirk C. Meyer'
 'Peter Paufler'
 'Werner Kochmann'
_journal_name_full
;
International Journal of Materials Research
;
_journal_volume 97
_journal_year 2006
_journal_page_first 1172
_journal_page_last 1182
_publ_Section_title
;
 Microstructure of a Damascene sabre after annealing
;

# Found in  http://materials.springer.com/isp/crystallographic/docs/sd_1817306

_aflow_proto 'AB3_hP8_182_c_g' 
_aflow_params 'a,c/a,x2' 
_aflow_params_values '4.8507,0.866967654153,0.3249' 
_aflow_Strukturbericht 'None' 
_aflow_Pearson 'hP8' 

_symmetry_space_group_name_Hall "P 6c 2c"
_symmetry_space_group_name_H-M "P 63 2 2"
_symmetry_Int_Tables_number 182

_cell_length_a    4.85070
_cell_length_b    4.85070
_cell_length_c    4.20540
_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 x-y,x,z+1/2
3 -y,x-y,z
4 -x,-y,z+1/2
5 -x+y,-x,z
6 y,-x+y,z+1/2
7 x-y,-y,-z
8 x,x-y,-z+1/2
9 y,x,-z
10 -x+y,y,-z+1/2
11 -x,-x+y,-z
12 -y,-x,-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    2 c 0.33333 0.66667 0.25000 1.00000
Fe1 Fe   6 g 0.32490 0.00000 0.00000 1.00000
