# 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:  CuI

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB_hP12_156_3a2bc_3a2bc-001

# Last updated on 2024/08/01

data_Cu6I6
_pd_phase_name Cu6I6
_cell_length_a  4.2500000000
_cell_length_b  4.2500000000
_cell_length_c  20.8600000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P3m1'
_symmetry_Int_Tables_Number  156
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  -y,-x,z
  5  -x+y,y,z
  6  x,x-y,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
Cu4 1.0000000000 0.0000033333 0.9999966667 0.4583300000  Biso 1.0 Cu 1 a
Cu5 1.0000000000 0.0000033333 0.9999966667 0.7916700000  Biso 1.0 Cu 1 a
Cu6 1.0000000000 0.0000033333 0.9999966667 0.1250000000  Biso 1.0 Cu 1 a
I10 1.0000000000 0.0000033333 0.9999966667 0.3333300000  Biso 1.0 I 1 a
I11 1.0000000000 0.0000033333 0.9999966667 0.6666700000  Biso 1.0 I 1 a
I12 1.0000000000 0.0000033333 0.9999966667 0.0000000000  Biso 1.0 I 1 a
Cu1 1.0000000000 0.3333333333 0.6666666667 0.3750000000  Biso 1.0 Cu 1 b
Cu2 1.0000000000 0.3333333333 0.6666666667 0.7083300000  Biso 1.0 Cu 1 b
I7 1.0000000000 0.3333333333 0.6666666667 0.5000000000  Biso 1.0 I 1 b
I8 1.0000000000 0.3333333333 0.6666666667 0.8333300000  Biso 1.0 I 1 b
Cu3 1.0000000000 0.6666633333 0.3333366667 0.0416700000  Biso 1.0 Cu 1 c
I9 1.0000000000 0.6666633333 0.3333366667 0.1666700000  Biso 1.0 I 1 c
