# 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:  HgN6 Mercury (II) Azide

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB6_oP28_29_a_6a-001

# Last updated on 2024/08/01

data_Hg4N24
_pd_phase_name Hg4N24
_cell_length_a  10.6320000000
_cell_length_b  6.2640000000
_cell_length_c  6.3230000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pca2_{1}'
_symmetry_Int_Tables_Number  29
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z+1/2
  3  x+1/2,-y,z
  4  -x+1/2,y,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
Hg1 1.0000000000 0.0318300000 0.2387700000 0.2500000000  Biso 1.0 Hg 4 a
N2 1.0000000000 0.0820000000 0.9570000000 0.1060000000  Biso 1.0 N 4 a
N3 1.0000000000 0.1880000000 0.8930000000 0.1210000000  Biso 1.0 N 4 a
N4 1.0000000000 0.2840000000 0.8200000000 0.1120000000  Biso 1.0 N 4 a
N5 1.0000000000 0.9620000000 0.5290000000 0.3900000000  Biso 1.0 N 4 a
N6 1.0000000000 0.8830000000 0.6090000000 0.2800000000  Biso 1.0 N 4 a
N7 1.0000000000 0.8070000000 0.7000000000 0.1720000000  Biso 1.0 N 4 a
