# 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:  AuBr4(H2O)2K H419

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB4C2D_mP32_14_e_4e_2e_e-001

# Last updated on 2024/08/01

data_Au4Br16H8K4
_pd_phase_name Au4Br16H8K4
_cell_length_a  9.5789993890
_cell_length_b  12.0060000000
_cell_length_c  13.2618606464
_cell_angle_alpha  90.0000000000
_cell_angle_beta  140.3854724100
_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
Au1 1.0000000000 0.2455000000 0.0067000000 0.7481000000  Biso 1.0 Au 4 e
Br2 1.0000000000 0.1145000000 0.8371000000 0.7540000000  Biso 1.0 Br 4 e
Br3 1.0000000000 0.3782000000 0.1778000000 0.7461000000  Biso 1.0 Br 4 e
Br4 1.0000000000 0.5948000000 0.9166000000 0.9078000000  Biso 1.0 Br 4 e
Br5 1.0000000000 0.8965000000 0.0954000000 0.5866000000  Biso 1.0 Br 4 e
H6 1.0000000000 0.4617000000 0.1353000000 0.5230000000  Biso 1.0 H 4 e
H7 1.0000000000 0.9147000000 0.3640000000 0.4659000000  Biso 1.0 H 4 e
K8 1.0000000000 0.2309000000 0.4723000000 0.7490000000  Biso 1.0 K 4 e
