# 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:  C5H11NaO8S

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A5B11CD8E_aP26_1_5a_11a_a_8a_a-001

# Last updated on 2024/08/01

data_C5H11Na1O8S1
_pd_phase_name C5H11Na1O8S1
_cell_length_a  4.8558000000
_cell_length_b  5.8496000000
_cell_length_c  8.7950000000
_cell_angle_alpha  76.5150000000
_cell_angle_beta  81.5280000000
_cell_angle_gamma  71.3920000000
_symmetry_space_group_name_H-M  'P1'
_symmetry_Int_Tables_Number  1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,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
C1 1.0000000000 0.1957000000 0.1206000000 0.6278300000  Biso 1.0 C
C2 1.0000000000 0.2966000000 0.2336000000 0.7408000000  Biso 1.0 C
C3 1.0000000000 0.0562000000 0.3094000000 0.8687200000  Biso 1.0 C
C4 1.0000000000 0.1694000000 0.4162000000 0.9803000000  Biso 1.0 C
C5 1.0000000000 0.9318000000 0.5331000000 0.0947000000  Biso 1.0 C
H6 1.0000000000 0.1580000000 0.9780000000 0.6790000000  Biso 1.0 H
H7 1.0000000000 0.4500000000 0.1170000000 0.7940000000  Biso 1.0 H
H8 1.0000000000 0.9040000000 0.4330000000 0.8160000000  Biso 1.0 H
H9 1.0000000000 0.2460000000 0.5480000000 0.9190000000  Biso 1.0 H
H10 1.0000000000 0.7640000000 0.6320000000 0.0370000000  Biso 1.0 H
H11 1.0000000000 0.8670000000 0.4090000000 0.1710000000  Biso 1.0 H
H12 1.0000000000 0.8930000000 0.2480000000 0.5030000000  Biso 1.0 H
H13 1.0000000000 0.5520000000 0.4200000000 0.6420000000  Biso 1.0 H
H14 1.0000000000 0.7810000000 0.1580000000 0.9820000000  Biso 1.0 H
H15 1.0000000000 0.3450000000 0.1590000000 0.1440000000  Biso 1.0 H
H16 1.0000000000 0.0350000000 0.7990000000 0.1130000000  Biso 1.0 H
Na17 1.0000000000 0.1424700000 0.6275800000 0.4205900000  Biso 1.0 Na
O18 1.0000000000 0.9569000000 0.2976000000 0.5544400000  Biso 1.0 O
O19 1.0000000000 0.5597000000 0.2447000000 0.3941400000  Biso 1.0 O
O20 1.0000000000 0.7080000000 0.8369000000 0.5545600000  Biso 1.0 O
O21 1.0000000000 0.3305000000 0.9480000000 0.3732100000  Biso 1.0 O
O22 1.0000000000 0.3613000000 0.4537000000 0.6627100000  Biso 1.0 O
O23 1.0000000000 0.9624000000 0.1035000000 0.9461900000  Biso 1.0 O
O24 1.0000000000 0.4056000000 0.2355000000 0.0567500000  Biso 1.0 O
O25 1.0000000000 0.0303000000 0.6739000000 0.1734800000  Biso 1.0 O
S26 1.0000000000 0.4739200000 0.0278900000 0.4754800000  Biso 1.0 S
