# 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:  AsS pararealgar

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB_mP32_14_4e_4e-001

# Last updated on 2024/08/01

data_As16S16
_pd_phase_name As16S16
_cell_length_a  13.8510853860
_cell_length_b  9.6550000000
_cell_length_c  8.5020000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  134.7966139462
_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
As1 1.0000000000 0.6813000000 0.6355000000 0.6381000000  Biso 1.0 As 4 e
As2 1.0000000000 0.9181000000 0.5427000000 0.5929000000  Biso 1.0 As 4 e
As3 1.0000000000 0.6302000000 0.3607000000 0.2871000000  Biso 1.0 As 4 e
As4 1.0000000000 0.8545000000 0.3439000000 0.6902000000  Biso 1.0 As 4 e
S5 1.0000000000 0.8355000000 0.7187000000 0.6432000000  Biso 1.0 S 4 e
S6 1.0000000000 0.7463000000 0.4782000000 0.2364000000  Biso 1.0 S 4 e
S7 1.0000000000 0.5297000000 0.5276000000 0.3105000000  Biso 1.0 S 4 e
S8 1.0000000000 0.8036000000 0.4483000000 0.8528000000  Biso 1.0 S 4 e
