# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Cubane'
_chemical_formula_sum 'C8 H8'
 
loop_
_publ_author_name
 'Everly B. Fleischer'
_journal_name_full
;
Journal of the American Chemical Society
;
_journal_volume 86
_journal_year 1964
_journal_page_first 3889
_journal_page_last 3890
_publ_Section_title
;
 X-Ray Structure Determination of Cubane
;

_aflow_proto 'AB_hR16_148_cf_cf' 
_aflow_params 'a,c/a,x1,x2,x3,y3,z3,x4,y4,z4' 
_aflow_params_values '6.29713,1.8633345667,0.11546,0.21,0.10706,0.81289,0.19519,0.1848,0.6754,0.3468' 
_aflow_Strukturbericht 'None' 
_aflow_Pearson 'hR16' 

_symmetry_space_group_name_Hall "-R 3"
_symmetry_space_group_name_H-M "R -3:H"
_symmetry_Int_Tables_number 148

_cell_length_a    6.29713
_cell_length_b    6.29713
_cell_length_c    11.73366
_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 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
7 x+1/3,y+2/3,z+2/3
8 -y+1/3,x-y+2/3,z+2/3
9 -x+y+1/3,-x+2/3,z+2/3
10 -x+1/3,-y+2/3,-z+2/3
11 y+1/3,-x+y+2/3,-z+2/3
12 x-y+1/3,x+2/3,-z+2/3
13 x+2/3,y+1/3,z+1/3
14 -y+2/3,x-y+1/3,z+1/3
15 -x+y+2/3,-x+1/3,z+1/3
16 -x+2/3,-y+1/3,-z+1/3
17 y+2/3,-x+y+1/3,-z+1/3
18 x-y+2/3,x+1/3,-z+1/3
 
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   6 c 0.00000 0.00000 0.11546 1.00000
H1 H   6 c 0.00000 0.00000 0.21000 1.00000
C2 C  18 f 0.06868 0.84319 0.03838 1.00000
H2 H  18 f 0.11580 0.72220 0.06900 1.00000
