# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Cyanogen Chloride'
_chemical_formula_sum 'C N Cl'
 
loop_
_publ_author_name
 'R. B. Heiart'
 'G. B. Carpenter'
_journal_name_full
;
Acta Crystallographica
;
_journal_volume 9
_journal_year 1956
_journal_page_first 889
_journal_page_last 895
_publ_Section_title
;
 The crystal structure of cyanogen chloride
;

# Found in  Wyckoff, Vol. I, pp. 173-174

_aflow_proto 'ABC_oP6_59_a_a_a' 
_aflow_params 'a,b/a,c/a,z1,z2,z3' 
_aflow_params_values '5.68,0.700704225352,1.01056338028,0.1499,0.4237,0.6255' 
_aflow_Strukturbericht 'None' 
_aflow_Pearson 'oP6' 

_symmetry_space_group_name_Hall "-P 2ab 2a"
_symmetry_space_group_name_H-M "P m m n:2"
_symmetry_Int_Tables_number 59

_cell_length_a    5.68000
_cell_length_b    3.98000
_cell_length_c    5.74000
_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,-z
3 -x,y+1/2,-z
4 -x+1/2,-y+1/2,z
5 -x,-y,-z
6 -x+1/2,y,z
7 x,-y+1/2,z
8 x+1/2,y+1/2,-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
C1  C    2 a 0.25000 0.25000 0.14990 1.00000
Cl1 Cl   2 a 0.25000 0.25000 0.42370 1.00000
N1  N    2 a 0.25000 0.25000 0.62550 1.00000
