# 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:  BiSe nevskite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB_hP12_164_c2d_c2d-001

# Last updated on 2024/08/01

data_Bi6Se6
_pd_phase_name Bi6Se6
_cell_length_a  4.2120000000
_cell_length_b  4.2120000000
_cell_length_c  22.9420000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P-3m1'
_symmetry_Int_Tables_Number  164
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
  7  -x,-y,-z
  8  y,-x+y,-z
  9  x-y,x,-z
  10  -y,-x,z
  11  -x+y,y,z
  12  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
Bi1 1.0000000000 0.0000000000 0.0000000000 0.3727000000  Biso 1.0 Bi 2 c
Se4 1.0000000000 0.0000000000 0.0000000000 0.1279000000  Biso 1.0 Se 2 c
Bi2 1.0000000000 0.3333300000 0.6666700000 0.0419000000  Biso 1.0 Bi 2 d
Bi3 1.0000000000 0.3333300000 0.6666700000 0.7959000000  Biso 1.0 Bi 2 d
Se5 1.0000000000 0.3333300000 0.6666700000 0.2797000000  Biso 1.0 Se 2 d
Se6 1.0000000000 0.3333300000 0.6666700000 0.5596000000  Biso 1.0 Se 2 d
