# 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:  Cl4(H2O)HgK2 E34

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A4BCD2_oP32_55_ghi_e_f_gh-001

# Last updated on 2024/08/01

data_Cl16H4Hg4K8
_pd_phase_name Cl16H4Hg4K8
_cell_length_a  8.2580000000
_cell_length_b  11.6620000000
_cell_length_c  8.9250000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pbam'
_symmetry_Int_Tables_Number  55
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -x+1/2,y+1/2,-z
  4  x+1/2,-y+1/2,-z
  5  -x,-y,-z
  6  x,y,-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
H4 1.0000000000 0.0000000000 0.0000000000 0.2312000000  Biso 1.0 H 4 e
Hg5 1.0000000000 0.0000000000 0.5000000000 0.2292500000  Biso 1.0 Hg 4 f
Cl1 1.0000000000 0.2042000000 0.5763000000 0.0000000000  Biso 1.0 Cl 4 g
K6 1.0000000000 0.0819000000 0.8410000000 0.0000000000  Biso 1.0 K 4 g
Cl2 1.0000000000 0.2489000000 0.5601000000 0.5000000000  Biso 1.0 Cl 4 h
K7 1.0000000000 0.1047000000 0.8047000000 0.5000000000  Biso 1.0 K 4 h
Cl3 1.0000000000 0.8831000000 0.6860000000 0.2520000000  Biso 1.0 Cl 8 i
