# 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:  Ag5-xTe3 st

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A12B7_hP57_174_2j2k4l_ghi3j2k-001

# Last updated on 2024/08/02

data_Ag36Te21
_pd_phase_name Ag36Te21
_cell_length_a  13.4540000000
_cell_length_b  13.4540000000
_cell_length_c  8.4590000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P-6'
_symmetry_Int_Tables_Number  174
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z
  3  -x+y,-x,z
  4  x,y,-z
  5  -y,x-y,-z
  6  -x+y,-x,-z
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
Te9 1.0000000000 0.0000000000 0.0000000000 0.2765000000  Biso 1.0 Te 2 g
Te10 1.0000000000 0.3333300000 0.6666700000 0.2757000000  Biso 1.0 Te 2 h
Te11 1.0000000000 0.6666700000 0.3333300000 0.2925000000  Biso 1.0 Te 2 i
Ag1 1.0000000000 0.2049000000 0.5281000000 -0.0000000000  Biso 1.0 Ag 3 j
Ag2 1.0000000000 0.0108000000 0.1368000000 -0.0000000000  Biso 1.0 Ag 3 j
Te12 1.0000000000 0.9657000000 0.4550000000 -0.0000000000  Biso 1.0 Te 3 j
Te13 1.0000000000 0.8429000000 0.2103000000 -0.0000000000  Biso 1.0 Te 3 j
Te14 1.0000000000 0.2357000000 0.3320000000 -0.0000000000  Biso 1.0 Te 3 j
Ag3 1.0000000000 0.2409000000 0.7680000000 0.5000000000  Biso 1.0 Ag 3 k
Ag4 1.0000000000 0.0994000000 0.9021000000 0.5000000000  Biso 1.0 Ag 3 k
Te15 1.0000000000 0.3509000000 0.0177000000 0.5000000000  Biso 1.0 Te 3 k
Te16 1.0000000000 0.0009000000 0.6661000000 0.5000000000  Biso 1.0 Te 3 k
Ag5 1.0000000000 0.2260000000 0.8780000000 0.2410000000  Biso 1.0 Ag 6 l
Ag6 1.0000000000 0.8634000000 0.5306000000 0.2512000000  Biso 1.0 Ag 6 l
Ag7 1.0000000000 0.4790000000 0.9180000000 0.2830000000  Biso 1.0 Ag 6 l
Ag8 1.0000000000 0.2410000000 0.1420000000 0.2760000000  Biso 1.0 Ag 6 l
