# 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:  C2H2N2OS2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B2C2DE2_mC72_15_2f_2f_2f_f_2f-001

# Last updated on 2024/08/01

data_C16H16N16O8S16
_pd_phase_name C16H16N16O8S16
_cell_length_a  12.5000000000
_cell_length_b  5.2400000000
_cell_length_c  20.1645810702
_cell_angle_alpha  90.0000000000
_cell_angle_beta  133.6006591486
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/c'
_symmetry_Int_Tables_Number  15
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z+1/2
  3  -x,-y,-z
  4  x,-y,z+1/2
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z+1/2
  7  -x+1/2,-y+1/2,-z
  8  x+1/2,-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 0.3946000000 0.1854000000 0.4067000000  Biso 1.0 C 8 f
C2 1.0000000000 0.5511000000 0.2300000000 0.3854000000  Biso 1.0 C 8 f
H3 1.0000000000 0.2320000000 0.1680000000 0.4350000000  Biso 1.0 H 8 f
H4 1.0000000000 0.3690000000 0.3950000000 0.4740000000  Biso 1.0 H 8 f
N5 1.0000000000 0.3354000000 0.2548000000 0.4391000000  Biso 1.0 N 8 f
N6 1.0000000000 0.4993000000 0.3277000000 0.4237000000  Biso 1.0 N 8 f
O7 1.0000000000 0.1450000000 0.8376000000 0.3925000000  Biso 1.0 O 8 f
S8 1.0000000000 0.3215000000 0.9136000000 0.3365000000  Biso 1.0 S 8 f
S9 1.0000000000 0.4657000000 0.9467000000 0.3199000000  Biso 1.0 S 8 f
