# 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:  K2O4S arcanite H16

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B4C_oP28_62_2c_2cd_c-001

# Last updated on 2024/08/01

data_K8O16S4
_pd_phase_name K8O16S4
_cell_length_a  7.4760000000
_cell_length_b  5.7630000000
_cell_length_c  10.0710000000
_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
K1 1.0000000000 0.1737700000 0.2500000000 0.5893800000  Biso 1.0 K 4 c
K2 1.0000000000 0.4889600000 0.2500000000 0.2959400000  Biso 1.0 K 4 c
O3 1.0000000000 0.5379000000 0.2500000000 0.5834000000  Biso 1.0 O 4 c
O4 1.0000000000 0.7963000000 0.2500000000 0.4418000000  Biso 1.0 O 4 c
S6 1.0000000000 0.7329800000 0.2500000000 0.5802900000  Biso 1.0 S 4 c
O5 1.0000000000 0.1991000000 0.5412000000 0.3522000000  Biso 1.0 O 8 d
