# 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:  Cl2Hg3O2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B3C2_mP14_14_e_ae_e-001

# Last updated on 2024/08/01

data_Cl4Hg6O4
_pd_phase_name Cl4Hg6O4
_cell_length_a  6.3524056741
_cell_length_b  6.8700000000
_cell_length_c  6.8600000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  65.4967736014
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}/c'
_symmetry_Int_Tables_Number  14
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y+1/2,-z+1/2
  3  -x,-y,-z
  4  x,-y+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
Hg2 1.0000000000 0.0000000000 -0.0000000000 0.0000000000  Biso 1.0 Hg 2 a
Cl1 1.0000000000 0.8150000000 0.6200000000 0.9520000000  Biso 1.0 Cl 4 e
Hg3 1.0000000000 0.5880000000 0.3650000000 0.2610000000  Biso 1.0 Hg 4 e
O4 1.0000000000 0.6030000000 0.1150000000 0.0660000000  Biso 1.0 O 4 e
