# 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:  NbSe2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB2_hP24_194_bh_fk-001

# Last updated on 2024/08/01

data_Nb8Se16
_pd_phase_name Nb8Se16
_cell_length_a  6.8800000000
_cell_length_b  6.8800000000
_cell_length_c  12.4820000000
_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
Nb1 1.0000000000 0.0000000000 0.0000000000 0.2500000000  Biso 1.0 Nb 2 b
Se3 1.0000000000 0.3333300000 0.6666700000 0.6178000000  Biso 1.0 Se 4 f
Nb2 1.0000000000 0.4967000000 0.9934000000 0.2500000000  Biso 1.0 Nb 6 h
Se4 1.0000000000 0.1678000000 0.3356000000 0.1160000000  Biso 1.0 Se 12 k
