# 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:  Hg2Cue(Te3O8)2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3B2C16D6_tP54_90_3c_f_4g_eg-001 

# Last updated on 2025/05/29

data_Hg2Cue(Te3O8)2
_pd_phase_name Hg2Cue(Te3O8)2
_cell_length_a  8.7073000000
_cell_length_b  8.7073000000
_cell_length_c  11.2931000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P42_{1}2'
_symmetry_Int_Tables_Number  90
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -y+1/2,x+1/2,z
  4  y+1/2,-x+1/2,z
  5  -x+1/2,y+1/2,-z
  6  x+1/2,-y+1/2,-z
  7  y,x,-z
  8  -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
Cu1  1.0000000000 0.0000000000 0.5000000000 0.6766000000  Biso 1.0 Cu 2 c
Cu2  1.0000000000 0.0000000000 0.5000000000 0.3952000000  Biso 1.0 Cu 2 c
Cu3  1.0000000000 0.0000000000 0.5000000000 0.9466000000  Biso 1.0 Cu 2 c
Te4  1.0000000000 0.1745600000 0.1745600000 0.0000000000  Biso 1.0 Te 4 e
Hg5  1.0000000000 0.1039800000 0.1039800000 0.5000000000  Biso 1.0 Hg 4 f
O6   1.0000000000 0.3002000000 0.0949000000 0.3218000000  Biso 1.0 O  8 g
O7   1.0000000000 0.1128000000 0.2606000000 0.1687000000  Biso 1.0 O  8 g
O8   1.0000000000 0.1510000000 0.3399000000 0.3996000000  Biso 1.0 O  8 g
O9   1.0000000000 0.3759000000 0.1821000000 0.0625000000  Biso 1.0 O  8 g
Te10 1.0000000000 0.2820100000 0.2972700000 0.2697100000  Biso 1.0 Te 8 g
