# 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:  AgK2S4Sb

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB2C4D_oP32_34_ab_abc_4c_c-001

# Last updated on 2024/08/01

data_AgK2S4Sb
_pd_phase_name AgK2S4Sb
_cell_length_a  10.3480000000
_cell_length_b  10.5220000000
_cell_length_c  7.9460000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pnn2'
_symmetry_Int_Tables_Number  34
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  x+1/2,-y+1/2,z+1/2
  4  -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 0.0000000000 0.0000000000 0.9519000000  Biso 1.0 Ag 2 a
K3   1.0000000000 0.0000000000 0.0000000000 0.4480000000  Biso 1.0 K  2 a
Ag2  1.0000000000 0.0000000000 0.5000000000 0.2249000000  Biso 1.0 Ag 2 b
K4   1.0000000000 0.0000000000 0.5000000000 0.7580000000  Biso 1.0 K  2 b
K5   1.0000000000 0.2468000000 0.2349000000 0.9480000000  Biso 1.0 K  4 c
S6   1.0000000000 0.5500000000 0.7051000000 0.2672000000  Biso 1.0 S  4 c
S7   1.0000000000 0.7104000000 0.5518000000 0.6322000000  Biso 1.0 S  4 c
S8   1.0000000000 0.9238000000 0.7208000000 0.3037000000  Biso 1.0 S  4 c
S9   1.0000000000 0.7201000000 0.9228000000 0.5872000000  Biso 1.0 S  4 c
Sb10 1.0000000000 0.7272000000 0.7254000000 0.4485000000  Biso 1.0 Sb 4 c
