# 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:  Ag3S3Sb pyrostilpnite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3B3C_mP28_14_3e_3e_e-001

# Last updated on 2024/08/01

data_Ag12S12Sb4
_pd_phase_name Ag12S12Sb4
_cell_length_a  6.8725811338
_cell_length_b  15.8800000000
_cell_length_c  6.2711500000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  117.2443875817
_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
Ag1 1.0000000000 0.9633300000 0.6864500000 0.2273400000  Biso 1.0 Ag 4 e
Ag2 1.0000000000 0.5283000000 0.7597200000 0.8118300000  Biso 1.0 Ag 4 e
Ag3 1.0000000000 0.4037400000 0.9076600000 0.4586600000  Biso 1.0 Ag 4 e
S4 1.0000000000 0.7816600000 0.9404000000 0.7773600000  Biso 1.0 S 4 e
S5 1.0000000000 0.4626000000 0.8636700000 0.0598000000  Biso 1.0 S 4 e
S6 1.0000000000 0.0558000000 0.8330500000 0.3735000000  Biso 1.0 S 4 e
Sb7 1.0000000000 0.8024600000 0.9478900000 0.1791600000  Biso 1.0 Sb 4 e
