# 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:  As2O14Pb3TeZn3 dugganite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B14C3DE3_hP23_150_d_d2g_e_a_f-001

# Last updated on 2024/08/01

data_As2O14Pb3Te1Zn3
_pd_phase_name As2O14Pb3Te1Zn3
_cell_length_a  8.4600000000
_cell_length_b  8.4600000000
_cell_length_c  5.2060000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P321'
_symmetry_Int_Tables_Number  150
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  y,x,-z
  5  x-y,-y,-z
  6  -x,-x+y,-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
Te6 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Te 1 a
As1 1.0000000000 0.3333300000 0.6666700000 0.5294000000  Biso 1.0 As 2 d
O2 1.0000000000 0.3333300000 0.6666700000 0.2390000000  Biso 1.0 O 2 d
Pb5 1.0000000000 0.5947200000 0.0000000000 0.0000000000  Biso 1.0 Pb 3 e
Zn7 1.0000000000 0.2466000000 0.0000000000 0.5000000000  Biso 1.0 Zn 3 f
O3 1.0000000000 0.1220000000 0.2120000000 0.2170000000  Biso 1.0 O 6 g
O4 1.0000000000 0.4670000000 0.2000000000 0.3390000000  Biso 1.0 O 6 g
