# 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:  Nb2Se

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B_mC24_12_4i_2i-004

# Last updated on 2024/08/01

data_Nb16Se8
_pd_phase_name Nb16Se8
_cell_length_a  13.9920000000
_cell_length_b  3.4220000000
_cell_length_c  9.2830000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  91.7600000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/m'
_symmetry_Int_Tables_Number  12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z
  3  -x,-y,-z
  4  x,-y,z
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z
  7  -x+1/2,-y+1/2,-z
  8  x+1/2,-y+1/2,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
Nb1 1.0000000000 0.7845000000 0.0000000000 0.8749000000  Biso 1.0 Nb 4 i
Nb2 1.0000000000 0.9161000000 0.0000000000 0.6012000000  Biso 1.0 Nb 4 i
Nb3 1.0000000000 0.5873000000 0.0000000000 0.6509000000  Biso 1.0 Nb 4 i
Nb4 1.0000000000 0.7432000000 0.0000000000 0.3772000000  Biso 1.0 Nb 4 i
Se5 1.0000000000 0.8590000000 0.0000000000 0.1373000000  Biso 1.0 Se 4 i
Se6 1.0000000000 0.5747000000 0.0000000000 0.1843000000  Biso 1.0 Se 4 i
