# 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:  C3H6O (Propanal)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ A3B6C_mP40_14_3e_6e_e-001 

# Last updated on 2024/09/11

data_C3H6O
_pd_phase_name C3H6O
_cell_length_a  12.1738893566
_cell_length_b  4.2237000000
_cell_length_c  8.9833000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  129.5117664573
_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 0.1278400000 0.6134700000 0.7905200000  Biso 1.0 C 4 e
C2  1.0000000000 0.2420700000 0.4504700000 0.7990900000  Biso 1.0 C 4 e
C3  1.0000000000 0.3545400000 0.2970300000 0.9890600000  Biso 1.0 C 4 e
H4  1.0000000000 0.0571700000 0.7212900000 0.6788500000  Biso 1.0 H 4 e
H5  1.0000000000 0.1999800000 0.2935600000 0.6933100000  Biso 1.0 H 4 e
H6  1.0000000000 0.2890100000 0.6123700000 0.7771800000  Biso 1.0 H 4 e
H7  1.0000000000 0.4388400000 0.2557100000 0.0006200000  Biso 1.0 H 4 e
H8  1.0000000000 0.3797800000 0.4372800000 0.0868100000  Biso 1.0 H 4 e
H9  1.0000000000 0.3219500000 0.1062400000 0.0006000000  Biso 1.0 H 4 e
O10 1.0000000000 0.1229300000 0.6334500000 0.9214100000  Biso 1.0 O 4 e
