# CIF file 
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Buckminsterfullerene'
_chemical_formula_sum 'C'

loop_
_publ_author_name
 'W. I. F. David'
 'R. M. Ibberson'
 'J. C. Matthewman'
 'K. Prassides'
 'T. J. S. Dennis'
 'J. P. Hare'
 'H. W. Kroto'
 'R. Taylor'
 'D. R. M. Walton'
_journal_name_full_name
;
 Nature
;
_journal_volume 353
_journal_year 1991
_journal_page_first 147
_journal_page_last 149
_publ_Section_title
;
 Crystal structure and bonding of ordered C$_{60}$
;

_aflow_title 'Simple Cubic C$_{60}$ Buckminsterfullerene Structure'
_aflow_proto 'A_cP240_205_10d'
_aflow_params 'a,x_{1},y_{1},z_{1},x_{2},y_{2},z_{2},x_{3},y_{3},z_{3},x_{4},y_{4},z_{4},x_{5},y_{5},z_{5},x_{6},y_{6},z_{6},x_{7},y_{7},z_{7},x_{8},y_{8},z_{8},x_{9},y_{9},z_{9},x_{10},y_{10},z_{10}'
_aflow_params_values '14.04078,0.2294,-0.0325,0.101,0.2467,-0.054,0.0061,0.2081,0.0646,0.1289,0.2066,0.8599,-0.036,0.171,-0.0963,0.159,0.2236,0.1122,-0.0371,0.2439,0.0192,-0.0636,0.2053,0.1349,0.0616,0.1503,0.7983,0.0202,0.1323,0.8207,0.1186'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'cP240'

_symmetry_space_group_name_H-M "P 21/a -3"
_symmetry_Int_Tables_number 205
 
_cell_length_a    14.04078
_cell_length_b    14.04078
_cell_length_c    14.04078
_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
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2
5 y,z,x
6 y+1/2,-z+1/2,-x
7 -y,z+1/2,-x+1/2
8 -y+1/2,-z,x+1/2
9 z,x,y
10 z+1/2,-x+1/2,-y
11 -z,x+1/2,-y+1/2
12 -z+1/2,-x,y+1/2
13 -x,-y,-z
14 -x+1/2,y+1/2,z
15 x,-y+1/2,z+1/2
16 x+1/2,y,-z+1/2
17 -y,-z,-x
18 -y+1/2,z+1/2,x
19 y,-z+1/2,x+1/2
20 y+1/2,z,-x+1/2
21 -z,-x,-y
22 -z+1/2,x+1/2,y
23 z,-x+1/2,y+1/2
24 z+1/2,x,-y+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  24 d 0.22940 -0.03250 0.10100  1.00000
C2  C  24 d 0.24670 -0.05400 0.00610  1.00000
C3  C  24 d 0.20810 0.06460  0.12890  1.00000
C4  C  24 d 0.20660 0.85990  -0.03600 1.00000
C5  C  24 d 0.17100 -0.09630 0.15900  1.00000
C6  C  24 d 0.22360 0.11220  -0.03710 1.00000
C7  C  24 d 0.24390 0.01920  -0.06360 1.00000
C8  C  24 d 0.20530 0.13490  0.06160  1.00000
C9  C  24 d 0.15030 0.79830  0.02020  1.00000
C10 C  24 d 0.13230 0.82070  0.11860  1.00000
