# AFLOW CIF FILE
# AFLOW.org Repositories
# ANRL - DUKE UNIVERSITY
# Part 1 (2017) doi: 10.1016/j.commatsci.2017.01.017
# Part 2 (2018) doi: 10.1016/j.commatsci.2018.10.043
# Part 3 (2021) doi: 10.1016/j.commatsci.2021.110450
# Part 4 (2024) doi: 10.1016/j.commatsci.2024.112988
# Chemical Composition:  C buckminsterfullerene

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A_cP240_205_10d-001

# Last updated on 2024/08/01

data_C240
_pd_phase_name C240
_cell_length_a  14.0407800000
_cell_length_b  14.0407800000
_cell_length_c  14.0407800000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pa-3'
_symmetry_Int_Tables_Number  205
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z+1/2
  3  -x,y+1/2,-z+1/2
  4  x+1/2,-y+1/2,-z
  5  z,x,y
  6  z+1/2,-x+1/2,-y
  7  -z+1/2,-x,y+1/2
  8  -z,x+1/2,-y+1/2
  9  y,z,x
  10  -y,z+1/2,-x+1/2
  11  y+1/2,-z+1/2,-x
  12  -y+1/2,-z,x+1/2
  13  -x,-y,-z
  14  x+1/2,y,-z+1/2
  15  x,-y+1/2,z+1/2
  16  -x+1/2,y+1/2,z
  17  -z,-x,-y
  18  -z+1/2,x+1/2,y
  19  z+1/2,x,-y+1/2
  20  z,-x+1/2,y+1/2
  21  -y,-z,-x
  22  y,-z+1/2,x+1/2
  23  -y+1/2,z+1/2,x
  24  y+1/2,z,-x+1/2
loop_
 _atom_site_label
 _atom_site_occupancy
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_B_iso_or_equiv
 _atom_site_type_symbol
 _atom_site_symmetry_multiplicity
 _atom_site_Wyckoff_label
C10 1.0000000000 0.1323000000 0.8207000000 0.1186000000  Biso 1.0 C 24 d
C1 1.0000000000 0.2294000000 0.9675000000 0.1010000000  Biso 1.0 C 24 d
C2 1.0000000000 0.2467000000 0.9460000000 0.0061000000  Biso 1.0 C 24 d
C3 1.0000000000 0.2081000000 0.0646000000 0.1289000000  Biso 1.0 C 24 d
C4 1.0000000000 0.2066000000 0.8599000000 0.9640000000  Biso 1.0 C 24 d
C5 1.0000000000 0.1710000000 0.9037000000 0.1590000000  Biso 1.0 C 24 d
C6 1.0000000000 0.2236000000 0.1122000000 0.9629000000  Biso 1.0 C 24 d
C7 1.0000000000 0.2439000000 0.0192000000 0.9364000000  Biso 1.0 C 24 d
C8 1.0000000000 0.2053000000 0.1349000000 0.0616000000  Biso 1.0 C 24 d
C9 1.0000000000 0.1503000000 0.7983000000 0.0202000000  Biso 1.0 C 24 d
