# 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:  Hg7K5

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A7B5_oP48_57_c3e_5d-001

# Last updated on 2024/08/01

data_Hg28K20
_pd_phase_name Hg28K20
_cell_length_a  10.0600000000
_cell_length_b  19.4500000000
_cell_length_c  8.3400000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pbcm'
_symmetry_Int_Tables_Number  57
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z+1/2
  3  -x,y+1/2,-z+1/2
  4  x,-y+1/2,-z
  5  -x,-y,-z
  6  x,y,-z+1/2
  7  x,-y+1/2,z+1/2
  8  -x,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
Hg1 1.0000000000 0.8701000000 0.2500000000 0.0000000000  Biso 1.0 Hg 4 c
K5 1.0000000000 0.5590000000 0.2200000000 0.2500000000  Biso 1.0 K 4 d
K6 1.0000000000 0.5380000000 0.0170000000 0.2500000000  Biso 1.0 K 4 d
K7 1.0000000000 0.1740000000 0.2100000000 0.2500000000  Biso 1.0 K 4 d
K8 1.0000000000 0.0090000000 0.3980000000 0.2500000000  Biso 1.0 K 4 d
K9 1.0000000000 0.8960000000 0.0830000000 0.2500000000  Biso 1.0 K 4 d
Hg2 1.0000000000 0.1994000000 0.0274000000 0.0646000000  Biso 1.0 Hg 8 e
Hg3 1.0000000000 0.6790000000 0.1194000000 0.5708000000  Biso 1.0 Hg 8 e
Hg4 1.0000000000 0.3737000000 0.1399000000 0.5708000000  Biso 1.0 Hg 8 e
