# 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:  (NH4)O4S ammonium persulfate K41

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB4C_mP24_14_e_4e_e-001

# Last updated on 2024/08/01

data_Nh4O16S4
_pd_phase_name Nh4O16S4
_cell_length_a  7.8300000000
_cell_length_b  8.0080000000
_cell_length_c  9.5050000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  139.3900000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}/c'
_symmetry_Int_Tables_Number  14
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y+1/2,-z+1/2
  3  -x,-y,-z
  4  x,-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
NH1 1.0000000000 0.0899000000 0.8839000000 0.2331000000  Biso 1.0 NH 4 e
O2 1.0000000000 0.4059000000 0.5186000000 0.3818000000  Biso 1.0 O 4 e
O3 1.0000000000 0.3430000000 0.2170000000 0.3158000000  Biso 1.0 O 4 e
O4 1.0000000000 0.2414000000 0.4109000000 0.0667000000  Biso 1.0 O 4 e
O5 1.0000000000 0.6985000000 0.3510000000 0.4181000000  Biso 1.0 O 4 e
S6 1.0000000000 0.4242000000 0.3572000000 0.2869000000  Biso 1.0 S 4 e
