# 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:  ClHg3IS2 radtkeite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB3CD2_mC56_12_2i_eg2ij_2i_2j-001

# Last updated on 2024/08/01

data_Cl8Hg24I8S16
_pd_phase_name Cl8Hg24I8S16
_cell_length_a  16.8270000000
_cell_length_b  9.1170000000
_cell_length_c  13.1650000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  130.1700000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/m'
_symmetry_Int_Tables_Number  12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z
  3  -x,-y,-z
  4  x,-y,z
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z
  7  -x+1/2,-y+1/2,-z
  8  x+1/2,-y+1/2,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
Hg3 1.0000000000 0.2500000000 0.2500000000 0.0000000000  Biso 1.0 Hg 4 e
Hg4 1.0000000000 0.0000000000 0.2270000000 0.0000000000  Biso 1.0 Hg 4 g
Cl1 1.0000000000 0.1126000000 0.0000000000 0.4899000000  Biso 1.0 Cl 4 i
Cl2 1.0000000000 0.1299000000 0.0000000000 0.9838000000  Biso 1.0 Cl 4 i
Hg5 1.0000000000 0.6510000000 0.0000000000 0.2465000000  Biso 1.0 Hg 4 i
Hg6 1.0000000000 0.3595000000 0.0000000000 0.2658000000  Biso 1.0 Hg 4 i
I8 1.0000000000 0.3755000000 -0.0000000000 0.5126000000  Biso 1.0 I 4 i
I9 1.0000000000 0.6064000000 -0.0000000000 0.9731000000  Biso 1.0 I 4 i
Hg7 1.0000000000 0.0248000000 0.2160000000 0.2952000000  Biso 1.0 Hg 8 j
S10 1.0000000000 0.8525000000 0.2331000000 0.2312000000  Biso 1.0 S 8 j
S11 1.0000000000 0.6234000000 0.7315000000 0.2218000000  Biso 1.0 S 8 j
