# 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:  C6H14O7 alpha-D-glucose monohydrate

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A6B14C7_mP54_4_6a_14a_7a-001

# Last updated on 2024/08/01

data_C12H28O14
_pd_phase_name C12H28O14
_cell_length_a  8.8030000000
_cell_length_b  5.0850000000
_cell_length_c  9.7080000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  97.6700000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}'
_symmetry_Int_Tables_Number  4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,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 0.8109000000 0.1372000000 0.9300000000  Biso 1.0 C 2 a
C2 1.0000000000 0.8912000000 0.0014000000 0.8217000000  Biso 1.0 C 2 a
C3 1.0000000000 0.8058000000 0.0308000000 0.6755000000  Biso 1.0 C 2 a
C4 1.0000000000 0.6389000000 0.9542000000 0.6765000000  Biso 1.0 C 2 a
C5 1.0000000000 0.5678000000 0.1058000000 0.7858000000  Biso 1.0 C 2 a
C6 1.0000000000 0.4041000000 0.0296000000 0.7967000000  Biso 1.0 C 2 a
H10 1.0000000000 0.4010000000 0.7160000000 0.9060000000  Biso 1.0 H 2 a
H11 1.0000000000 0.1930000000 0.5850000000 0.7070000000  Biso 1.0 H 2 a
H12 1.0000000000 0.0510000000 0.6370000000 0.6690000000  Biso 1.0 H 2 a
H13 1.0000000000 0.8910000000 0.8140000000 0.8420000000  Biso 1.0 H 2 a
H14 1.0000000000 0.8070000000 0.2390000000 0.6480000000  Biso 1.0 H 2 a
H15 1.0000000000 0.6320000000 0.7710000000 0.6990000000  Biso 1.0 H 2 a
H16 1.0000000000 0.5700000000 0.3030000000 0.7570000000  Biso 1.0 H 2 a
H17 1.0000000000 0.3650000000 0.1190000000 0.8810000000  Biso 1.0 H 2 a
H18 1.0000000000 0.3460000000 0.0800000000 0.7100000000  Biso 1.0 H 2 a
H19 1.0000000000 0.8330000000 0.4650000000 0.9940000000  Biso 1.0 H 2 a
H20 1.0000000000 0.0510000000 0.2230000000 0.8010000000  Biso 1.0 H 2 a
H7 1.0000000000 0.8560000000 0.0980000000 0.0260000000  Biso 1.0 H 2 a
H8 1.0000000000 0.8710000000 0.8830000000 0.5090000000  Biso 1.0 H 2 a
H9 1.0000000000 0.5070000000 0.8670000000 0.5120000000  Biso 1.0 H 2 a
O21 1.0000000000 0.8186000000 0.4128000000 0.9142000000  Biso 1.0 O 2 a
O22 1.0000000000 0.0467000000 0.0833000000 0.8314000000  Biso 1.0 O 2 a
O23 1.0000000000 0.8773000000 0.8575000000 0.5888000000  Biso 1.0 O 2 a
O24 1.0000000000 0.5558000000 0.0096000000 0.5422000000  Biso 1.0 O 2 a
O25 1.0000000000 0.6550000000 0.0544000000 0.9208000000  Biso 1.0 O 2 a
O26 1.0000000000 0.3867000000 0.7507000000 0.8130000000  Biso 1.0 O 2 a
O27 1.0000000000 0.1179000000 0.5250000000 0.6783000000  Biso 1.0 O 2 a
