# 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:  gamma-Hg3Cl2S2 (Kenhsuite)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB2C_oP16_51_2e_bfi_j-001 

# Last updated on 2025/07/03

data_gamma-Hg3Cl2S2
_pd_phase_name gamma-Hg3Cl2S2
_cell_length_a  8.4100000000
_cell_length_b  4.5405000000
_cell_length_c  9.3280000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pmma'
_symmetry_Int_Tables_Number  51
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z
  3  -x,y,-z
  4  x+1/2,-y,-z
  5  -x,-y,-z
  6  x+1/2,y,-z
  7  x,-y,z
  8  -x+1/2,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
Hg1 1.0000000000 0.0000000000 0.5000000000 0.0000000000  Biso 1.0 Hg 2 b
Cl2 1.0000000000 0.2500000000 0.0000000000 0.0292000000  Biso 1.0 Cl 2 e
Cl3 1.0000000000 0.2500000000 0.0000000000 0.4838000000  Biso 1.0 Cl 2 e
Hg4 1.0000000000 0.2500000000 0.5000000000 0.3013000000  Biso 1.0 Hg 2 f
Hg5 1.0000000000 0.4472000000 0.0000000000 0.7218000000  Biso 1.0 Hg 4 i
S6  1.0000000000 0.4655000000 0.5000000000 0.7471000000  Biso 1.0 S  4 j
