# 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:  BrCu4FH6O6 barlowite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB6CD6E6_hP40_194_c_gh_b_k_k-001

# Last updated on 2024/08/02

data_Br2Cu12F2H12O12
_pd_phase_name Br2Cu12F2H12O12
_cell_length_a  6.6713000000
_cell_length_b  6.6713000000
_cell_length_c  9.2849000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P6_{3}/mmc'
_symmetry_Int_Tables_Number  194
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z
  3  -x+y,-x,z
  4  -x,-y,z+1/2
  5  y,-x+y,z+1/2
  6  x-y,x,z+1/2
  7  y,x,-z
  8  x-y,-y,-z
  9  -x,-x+y,-z
  10  -y,-x,-z+1/2
  11  -x+y,y,-z+1/2
  12  x,x-y,-z+1/2
  13  -x,-y,-z
  14  y,-x+y,-z
  15  x-y,x,-z
  16  x,y,-z+1/2
  17  -y,x-y,-z+1/2
  18  -x+y,-x,-z+1/2
  19  -y,-x,z
  20  -x+y,y,z
  21  x,x-y,z
  22  y,x,z+1/2
  23  x-y,-y,z+1/2
  24  -x,-x+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
F4 1.0000000000 0.0000033333 0.9999966667 0.2500000000  Biso 1.0 F 2 b
Br1 1.0000000000 0.3333333333 0.6666666667 0.2500000000  Biso 1.0 Br 2 c
Cu2 1.0000000000 0.5000033333 0.9999966667 0.0000000000  Biso 1.0 Cu 6 g
Cu3 1.0000000000 0.6294933333 0.2589766667 0.2500000000  Biso 1.0 Cu 6 h
H5 1.0000000000 0.8632033333 0.7263966667 0.3730000000  Biso 1.0 H 12 k
O6 1.0000000000 0.7979333333 0.5958566667 0.4080300000  Biso 1.0 O 12 k
