# 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:  C7H8 toluene (alpha)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A7B8_mP120_14_14e_16e-001

# Last updated on 2024/08/15

data_C56H64
_pd_phase_name C56H64
_cell_length_a  7.5889000000
_cell_length_b  5.8186000000
_cell_length_c  26.982000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  106.1360000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}/c'
_symmetry_Int_Tables_Number  14
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y+1/2,-z+1/2
  3  -x,-y,-z
  4  x,-y+1/2,z+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
C1  1.0000000000 0.2525200000 0.5751000000 0.3402000000  Biso 1.0 C 4 e
C2  1.0000000000 0.7692400000 0.8880000000 0.4703400000  Biso 1.0 C 4 e
C3  1.0000000000 0.1348900000 0.3866000000 0.3322200000  Biso 1.0 C 4 e
C4  1.0000000000 0.8218000000 0.8146000000 0.4274700000  Biso 1.0 C 4 e
C5  1.0000000000 0.1250600000 0.2343000000 0.2919100000  Biso 1.0 C 4 e
C6  1.0000000000 0.7842300000 0.9464000000 0.3828500000  Biso 1.0 C 4 e
C7  1.0000000000 0.2327600000 0.2673000000 0.2588500000  Biso 1.0 C 4 e
C8  1.0000000000 0.6918900000 0.1533000000 0.3802700000  Biso 1.0 C 4 e
C9  1.0000000000 0.3484400000 0.4547000000 0.2659100000  Biso 1.0 C 4 e
C10 1.0000000000 0.6387400000 0.2281000000 0.4224800000  Biso 1.0 C 4 e
C11 1.0000000000 0.3581900000 0.6069000000 0.3061000000  Biso 1.0 C 4 e
C12 1.0000000000 0.6775200000 0.0969000000 0.4671400000  Biso 1.0 C 4 e
C13 1.0000000000 0.2677700000 0.7386000000 0.3843000000  Biso 1.0 C 4 e
C14 1.0000000000 0.8119000000 0.7461000000 0.5188900000  Biso 1.0 C 4 e
H15 1.0000000000 0.0602000000 0.3617000000 0.3547000000  Biso 1.0 H 4 e
H16 1.0000000000 0.8843000000 0.6723000000 0.4287000000  Biso 1.0 H 4 e
H17 1.0000000000 0.0438000000 0.1068000000 0.2871000000  Biso 1.0 H 4 e
H18 1.0000000000 0.8220000000 0.8945000000 0.3540000000  Biso 1.0 H 4 e
H19 1.0000000000 0.2273000000 0.1621000000 0.2315000000  Biso 1.0 H 4 e
H20 1.0000000000 0.6653000000 0.2430000000 0.3497000000  Biso 1.0 H 4 e
H21 1.0000000000 0.4219000000 0.4796000000 0.2431000000  Biso 1.0 H 4 e
H22 1.0000000000 0.5754000000 0.3699000000 0.4209000000  Biso 1.0 H 4 e
H23 1.0000000000 0.4385000000 0.7352000000 0.3104000000  Biso 1.0 H 4 e
H24 1.0000000000 0.6409000000 0.1506000000 0.4960000000  Biso 1.0 H 4 e
H25 1.0000000000 0.9409000000 0.7672000000 0.5381000000  Biso 1.0 H 4 e
H26 1.0000000000 0.7891000000 0.5835000000 0.5099000000  Biso 1.0 H 4 e
H27 1.0000000000 0.7334000000 0.7952000000 0.5403000000  Biso 1.0 H 4 e
H28 1.0000000000 0.2081000000 0.8842000000 0.3711000000  Biso 1.0 H 4 e
H29 1.0000000000 0.3975000000 0.7664000000 0.4019000000  Biso 1.0 H 4 e
H30 1.0000000000 0.2077000000 0.6717000000 0.4087000000  Biso 1.0 H 4 e
