# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Aluminum carbonitride'
_chemical_formula_sum 'Al5 C3 N'
 
loop_
_publ_author_name
 'G. A. Jeffrey'
 'Victor Y. Wu'
_journal_name_full
;
Acta Crystallographica
;
_journal_volume 20
_journal_year 1966
_journal_page_first 538
_journal_page_last 547
_publ_Section_title
;
 The structure of the aluminum carbonitrides. II
;

# Found in  http://materials.springer.com/lb/docs/sm_lbs_978-3-540-44820-4_208

_aflow_proto 'A5B3C_hP18_186_2a3b_2ab_b' 
_aflow_params 'a,c/a,z1,z2,z3,z4,z5,z6,z7,z8,z9' 
_aflow_params_values '3.281,6.57726302956,0.155,0.345,0.0,0.248,0.045,0.261,0.455,0.367,0.137' 
_aflow_Strukturbericht 'E9_4' 
_aflow_Pearson 'hP18' 

_symmetry_space_group_name_Hall "P 6c -2c"
_symmetry_space_group_name_H-M "P 63 m c"
_symmetry_Int_Tables_number 186

_cell_length_a    3.28100
_cell_length_b    3.28100
_cell_length_c    21.58000
_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
Al1 Al   2 a 0.00000 0.00000 0.15500 1.00000
Al2 Al   2 a 0.00000 0.00000 0.34500 1.00000
C1  C    2 a 0.00000 0.00000 0.00000 1.00000
C2  C    2 a 0.00000 0.00000 0.24800 1.00000
Al3 Al   2 b 0.33333 0.66667 0.04500 1.00000
Al4 Al   2 b 0.33333 0.66667 0.26100 1.00000
Al5 Al   2 b 0.33333 0.66667 0.45500 1.00000
C3  C    2 b 0.33333 0.66667 0.36700 1.00000
N1  N    2 b 0.33333 0.66667 0.13700 1.00000
