# 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:  S A16

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A_oF128_70_4h-001

# Last updated on 2024/08/01
data_S
_pd_phase_name S
_cell_length_a  24.4860000000
_cell_length_b  10.4646000000
_cell_length_c  12.8660000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Fddd'
_symmetry_Int_Tables_Number  70
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+3/4,-y+3/4,z
  3  -x+3/4,y,-z+3/4
  4  x,-y+3/4,-z+3/4
  5  -x,-y,-z
  6  x+1/4,y+1/4,-z
  7  x+1/4,-y,z+1/4
  8  -x,y+1/4,z+1/4
  9  x,y+1/2,z+1/2
  10  -x+3/4,-y+1/4,z+1/2
  11  -x+3/4,y+1/2,-z+1/4
  12  x,-y+1/4,-z+1/4
  13  -x,-y+1/2,-z+1/2
  14  x+1/4,y+3/4,-z+1/2
  15  x+1/4,-y+1/2,z+3/4
  16  -x,y+3/4,z+3/4
  17  x+1/2,y,z+1/2
  18  -x+1/4,-y+3/4,z+1/2
  19  -x+1/4,y,-z+1/4
  20  x+1/2,-y+3/4,-z+1/4
  21  -x+1/2,-y,-z+1/2
  22  x+3/4,y+1/4,-z+1/2
  23  x+3/4,-y,z+3/4
  24  -x+1/2,y+1/4,z+3/4
  25  x+1/2,y+1/2,z
  26  -x+1/4,-y+1/4,z
  27  -x+1/4,y+1/2,-z+3/4
  28  x+1/2,-y+1/4,-z+3/4
  29  -x+1/2,-y+1/2,-z
  30  x+3/4,y+3/4,-z
  31  x+3/4,-y+1/2,z+1/4
  32  -x+1/2,y+3/4,z+1/4
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
S1 1.0000000000 0.2014000000 0.1441500000 0.2026800000  Biso 1.0 S 32 h
S2 1.0000000000 0.9959400000 0.7927700000 0.5231000000  Biso 1.0 S 32 h
S3 1.0000000000 0.9238200000 0.7159800000 0.4697800000  Biso 1.0 S 32 h
S4 1.0000000000 0.8705300000 0.2140500000 0.0923900000  Biso 1.0 S 32 h
