# 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:  Ag3AsS3 xanthoconite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3BC3_mC56_15_3f_f_3f-001

# Last updated on 2024/08/01

data_Ag24As8S24
_pd_phase_name Ag24As8S24
_cell_length_a  12.0000000000
_cell_length_b  6.2600000000
_cell_length_c  23.9984853095
_cell_angle_alpha  90.0000000000
_cell_angle_beta  138.0262454733
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/c'
_symmetry_Int_Tables_Number  15
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z+1/2
  3  -x,-y,-z
  4  x,-y,z+1/2
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z+1/2
  7  -x+1/2,-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 0.1074000000 0.7847000000 0.2160000000  Biso 1.0 Ag 8 f
Ag2 1.0000000000 0.7518000000 0.1902000000 0.4386000000  Biso 1.0 Ag 8 f
Ag3 1.0000000000 0.2479000000 0.7957000000 0.1370000000  Biso 1.0 Ag 8 f
As4 1.0000000000 0.5365000000 0.8053000000 0.4292000000  Biso 1.0 As 8 f
S5 1.0000000000 0.9884000000 0.9443000000 0.0842000000  Biso 1.0 S 8 f
S6 1.0000000000 0.5012000000 0.8927000000 0.3272000000  Biso 1.0 S 8 f
S7 1.0000000000 0.7743000000 0.3948000000 0.3588000000  Biso 1.0 S 8 f
