# 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:  C6H6 benzene

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB_oP48_61_3c_3c-001

# Last updated on 2024/08/01

data_C24H24
_pd_phase_name C24H24
_cell_length_a  6.9140000000
_cell_length_b  7.4760000000
_cell_length_c  9.5630000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pbca'
_symmetry_Int_Tables_Number  61
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  -x,-y,-z
  6  x+1/2,y,-z+1/2
  7  x,-y+1/2,z+1/2
  8  -x+1/2,y+1/2,z
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
C1 1.0000000000 0.1297000000 0.5762000000 0.4080300000  Biso 1.0 C 8 c
C2 1.0000000000 0.1235000000 0.6328000000 0.5451800000  Biso 1.0 C 8 c
C3 1.0000000000 0.0057000000 0.4432000000 0.3628900000  Biso 1.0 C 8 c
H4 1.0000000000 0.2172000000 0.6275000000 0.3460000000  Biso 1.0 H 8 c
H5 1.0000000000 0.2068000000 0.7225000000 0.5756000000  Biso 1.0 H 8 c
H6 1.0000000000 0.0095000000 0.4051000000 0.2704000000  Biso 1.0 H 8 c
