# 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:  HgI2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB2_tP12_115_j_egi-001

# Last updated on 2024/08/01

data_HgI2
_pd_phase_name HgI2
_cell_length_a  8.7863000000
_cell_length_b  8.7863000000
_cell_length_c  6.1667500000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P-4m2'
_symmetry_Int_Tables_Number  115
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,-y,z
  6  -x,y,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
I2  1.0000000000 0.0000000000 0.0000000000 0.5288000000  Biso 1.0 I  2 e
I3  1.0000000000 0.0000000000 0.5000000000 0.5315000000  Biso 1.0 I  2 g
I4  1.0000000000 0.2639800000 0.2639800000 0.5000000000  Biso 1.0 I  4 i
Hg1 1.0000000000 0.2491800000 0.0000000000 0.7494500000  Biso 1.0 Hg 4 j
