# 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 (beta)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A7B8_oP120_60_7d_8d-001

# Last updated on 2024/08/01

data_C7H8
_pd_phase_name C7H8
_cell_length_a  13.8500000000
_cell_length_b  11.4200000000
_cell_length_c  7.3900000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pbcn'
_symmetry_Int_Tables_Number  60
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y+1/2,z+1/2
  3  -x,y,-z+1/2
  4  x+1/2,-y+1/2,-z
  5  -x,-y,-z
  6  x+1/2,y+1/2,-z+1/2
  7  x,-y,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 0.8820000000 0.3932000000 0.0783000000  Biso 1.0 C 8 d
C2  1.0000000000 0.7764000000 0.3800000000 0.0411000000  Biso 1.0 C 8 d
C3  1.0000000000 0.7264000000 0.4631000000 0.9411000000  Biso 1.0 C 8 d
C4  1.0000000000 0.6289000000 0.4507000000 0.9069000000  Biso 1.0 C 8 d
C5  1.0000000000 0.5794000000 0.3554000000 0.9717000000  Biso 1.0 C 8 d
C6  1.0000000000 0.6276000000 0.2723000000 0.0710000000  Biso 1.0 C 8 d
C7  1.0000000000 0.7251000000 0.2844000000 0.1054000000  Biso 1.0 C 8 d
H8  1.0000000000 0.7616000000 0.5329000000 0.8930000000  Biso 1.0 H 8 d
H9  1.0000000000 0.5940000000 0.5116000000 0.8344000000  Biso 1.0 H 8 d
H10 1.0000000000 0.5088000000 0.3466000000 0.9468000000  Biso 1.0 H 8 d
H11 1.0000000000 0.5917000000 0.2026000000 0.1185000000  Biso 1.0 H 8 d
H12 1.0000000000 0.7593000000 0.2232000000 0.1779000000  Biso 1.0 H 8 d
H13 1.0000000000 0.8972000000 0.4784000000 0.0950000000  Biso 1.0 H 8 d
H14 1.0000000000 0.9192000000 0.3624000000 0.9724000000  Biso 1.0 H 8 d
H15 1.0000000000 0.9002000000 0.3492000000 0.1895000000  Biso 1.0 H 8 d
