# 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:  C12H22O11 (sucrose)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ A12B22C11_mP90_4_12a_22a_11a-001 

# Last updated on 2024/09/10

data_C12H22O11
_pd_phase_name C12H22O11
_cell_length_a  10.8648000000
_cell_length_b  8.7028000000
_cell_length_c  7.7578000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  102.9560000000
_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  0.2998600000  0.3579200000  0.4852100000  Biso 1.0 C 2 a
C2  1.0000000000  0.1032200000  0.1310100000  0.5434000000  Biso 1.0 C 2 a
C3  1.0000000000  0.3126300000  0.4747500000  0.6354500000  Biso 1.0 C 2 a
C4  1.0000000000  0.1244400000  0.1924700000  0.3690800000  Biso 1.0 C 2 a
C5  1.0000000000  0.2855500000  0.6365900000  0.5644100000  Biso 1.0 C 2 a
C6  1.0000000000  0.0072800000  0.1905200000  0.2144400000  Biso 1.0 C 2 a
C7  1.0000000000  0.3739200000  0.6709600000  0.4422000000  Biso 1.0 C 2 a
C8  1.0000000000  0.0649900000  0.1666900000  0.0548500000  Biso 1.0 C 2 a
C9  1.0000000000  0.3591200000  0.5518800000  0.2955700000  Biso 1.0 C 2 a
C10 1.0000000000  0.1762800000  0.0611900000  0.1284300000  Biso 1.0 C 2 a
C11 1.0000000000  0.4572800000  0.5708200000  0.1843000000  Biso 1.0 C 2 a
C12 1.0000000000  0.2892300000  0.0816400000  0.0467400000  Biso 1.0 C 2 a
H13 1.0000000000  0.3274000000  0.2621000000  0.5306000000  Biso 1.0 H 2 a
H14 1.0000000000 -0.0434000000  0.1036000000  0.2269000000  Biso 1.0 H 2 a
H15 1.0000000000  0.0886000000  0.2585000000  0.0209000000  Biso 1.0 H 2 a
H16 1.0000000000  0.1462000000 -0.0439000000  0.1117000000  Biso 1.0 H 2 a
H17 1.0000000000  0.3627000000  0.0209000000  0.1155000000  Biso 1.0 H 2 a
H18 1.0000000000  0.2690000000  0.0507000000 -0.0807000000  Biso 1.0 H 2 a
H19 1.0000000000  0.2645000000  0.3776000000  0.8251000000  Biso 1.0 H 2 a
H20 1.0000000000  0.2517000000  0.7659000000  0.7394000000  Biso 1.0 H 2 a
H21 1.0000000000  0.3430000000  0.8680000000  0.4078000000  Biso 1.0 H 2 a
H22 1.0000000000  0.5951000000  0.4535000000  0.2783000000  Biso 1.0 H 2 a
H23 1.0000000000  0.0778000000  0.3111000000  0.6541000000  Biso 1.0 H 2 a
H24 1.0000000000  0.3967000000  0.4718000000  0.7060000000  Biso 1.0 H 2 a
H25 1.0000000000 -0.0423000000  0.3922000000  0.1817000000  Biso 1.0 H 2 a
H26 1.0000000000 -0.0155000000  0.1376000000 -0.1705000000  Biso 1.0 H 2 a
H27 1.0000000000  0.3488000000  0.2694000000  0.1453000000  Biso 1.0 H 2 a
H28 1.0000000000  0.2001000000  0.6409000000  0.4985000000  Biso 1.0 H 2 a
H29 1.0000000000  0.4606000000  0.6671000000  0.5157000000  Biso 1.0 H 2 a
H30 1.0000000000  0.2754000000  0.5651000000  0.2178000000  Biso 1.0 H 2 a
H31 1.0000000000  0.4511000000  0.6744000000  0.1367000000  Biso 1.0 H 2 a
H32 1.0000000000  0.4391000000  0.4999000000  0.0779000000  Biso 1.0 H 2 a
H33 1.0000000000  0.0600000000  0.0317000000  0.5218000000  Biso 1.0 H 2 a
H34 1.0000000000  0.1855000000  0.1140000000  0.6206000000  Biso 1.0 H 2 a
O35 1.0000000000  0.1712000000  0.3468700000  0.3909000000  Biso 1.0 O 2 a
O36 1.0000000000  0.0299700000  0.2356000000  0.6207400000  Biso 1.0 O 2 a
O37 1.0000000000  0.2287700000  0.4356600000  0.7472700000  Biso 1.0 O 2 a
O38 1.0000000000  0.2122700000  0.0944500000  0.3160800000  Biso 1.0 O 2 a
O39 1.0000000000  0.3090200000  0.7480800000  0.7028400000  Biso 1.0 O 2 a
O40 1.0000000000 -0.0743000000  0.3177100000  0.2040900000  Biso 1.0 O 2 a
O41 1.0000000000  0.3488200000  0.8138000000  0.3552100000  Biso 1.0 O 2 a
O42 1.0000000000 -0.0217600000  0.0971500000 -0.0892300000  Biso 1.0 O 2 a
O43 1.0000000000  0.3773300000  0.3988800000  0.3685500000  Biso 1.0 O 2 a
O44 1.0000000000  0.5816400000  0.5457100000  0.2859700000  Biso 1.0 O 2 a
O45 1.0000000000  0.3265400000  0.2386500000  0.0398100000  Biso 1.0 O 2 a
