# 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:  AgC8H4N5

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB8C4D5_oP72_62_c_4c2d_2d_3cd-001

# Last updated on 2024/08/01

data_Ag4C32H16N20
_pd_phase_name Ag4C32H16N20
_cell_length_a  13.4660000000
_cell_length_b  7.4450000000
_cell_length_c  9.1750000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pnma'
_symmetry_Int_Tables_Number  62
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z+1/2
  3  -x,y+1/2,-z
  4  x+1/2,-y+1/2,-z+1/2
  5  -x,-y,-z
  6  x+1/2,y,-z+1/2
  7  x,-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
Ag1 1.0000000000 0.8354000000 0.2500000000 0.5274000000  Biso 1.0 Ag 4 c
C2 1.0000000000 0.9411000000 0.2500000000 0.1633000000  Biso 1.0 C 4 c
C3 1.0000000000 0.0787000000 0.2500000000 0.9962000000  Biso 1.0 C 4 c
C4 1.0000000000 0.9117000000 0.2500000000 0.9001000000  Biso 1.0 C 4 c
C5 1.0000000000 0.9766000000 0.2500000000 0.0200000000  Biso 1.0 C 4 c
N10 1.0000000000 0.9138000000 0.2500000000 0.2804000000  Biso 1.0 N 4 c
N11 1.0000000000 0.1619000000 0.2500000000 0.9763000000  Biso 1.0 N 4 c
N12 1.0000000000 0.3609000000 0.2500000000 0.6985000000  Biso 1.0 N 4 c
C6 1.0000000000 0.6777000000 0.3425000000 0.1443000000  Biso 1.0 C 8 d
C7 1.0000000000 0.6007000000 0.1569000000 0.9256000000  Biso 1.0 C 8 d
H8 1.0000000000 0.7100000000 0.0867000000 0.2355000000  Biso 1.0 H 8 d
H9 1.0000000000 0.5688000000 0.4139000000 0.8341000000  Biso 1.0 H 8 d
N13 1.0000000000 0.6388000000 0.4362000000 0.0349000000  Biso 1.0 N 8 d
