# 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:  CsHgN3O6

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC3D6_cP11_200_a_b_c_f-001

# Last updated on 2025/07/03

data_CsHgN3O6
_pd_phase_name CsHgN3O6
_cell_length_a  5.4750000000
_cell_length_b  5.4750000000
_cell_length_c  5.4750000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pm-3'
_symmetry_Int_Tables_Number  200
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -x,y,-z
  4  x,-y,-z
  5  z,x,y
  6  z,-x,-y
  7  -z,-x,y
  8  -z,x,-y
  9  y,z,x
  10  -y,z,-x
  11  y,-z,-x
  12  -y,-z,x
  13  -x,-y,-z
  14  x,y,-z
  15  x,-y,z
  16  -x,y,z
  17  -z,-x,-y
  18  -z,x,y
  19  z,x,-y
  20  z,-x,y
  21  -y,-z,-x
  22  y,-z,x
  23  -y,z,x
  24  y,z,-x
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
Cs1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Cs 1 a
Hg2 1.0000000000 0.5000000000 0.5000000000 0.5000000000  Biso 1.0 Hg 1 b
N3  1.0000000000 0.0000000000 0.5000000000 0.5000000000  Biso 1.0 N  3 c
O4  1.0000000000 0.2400000000 0.0000000000 0.5000000000  Biso 1.0 O  6 f
