# 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:  HgI6Tl4

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB6C4_tP22_104_a_2ac_c-001

# Last updated on 2024/08/02

data_Hg2I12Tl8
_pd_phase_name Hg2I12Tl8
_cell_length_a  9.3940153509
_cell_length_b  9.3940153509
_cell_length_c  9.2220150698
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4nc'
_symmetry_Int_Tables_Number  104
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -y,x,z
  4  y,-x,z
  5  x+1/2,-y+1/2,z+1/2
  6  -x+1/2,y+1/2,z+1/2
  7  -y+1/2,-x+1/2,z+1/2
  8  y+1/2,x+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
Hg1 1.0000000000 0.0000000000 0.0000000000 0.7860000000  Biso 1.0 Hg 2 a
I2 1.0000000000 0.0000000000 0.0000000000 0.5000000000  Biso 1.0 I 2 a
I3 1.0000000000 0.0000000000 0.0000000000 0.0649000000  Biso 1.0 I 2 a
I4 1.0000000000 0.8297000000 0.6458000000 0.2860000000  Biso 1.0 I 8 c
Tl5 1.0000000000 0.6491000000 0.8588000000 0.0360000000  Biso 1.0 Tl 8 c
