# 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:  As2Nb

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B_mC12_5_2c_c-001

# Last updated on 2024/08/01

data_As8Nb4
_pd_phase_name As8Nb4
_cell_length_a  13.6244181643
_cell_length_b  3.3823000000
_cell_length_c  8.7105594343
_cell_angle_alpha  90.0000000000
_cell_angle_beta  147.7715611022
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2'
_symmetry_Int_Tables_Number  5
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z
  3  x+1/2,y+1/2,z
  4  -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
As1 1.0000000000 0.2020000000 0.9880000000 0.7968000000  Biso 1.0 As 4 c
As2 1.0000000000 0.1142000000 0.0670000000 0.2541000000  Biso 1.0 As 4 c
Nb3 1.0000000000 0.0400000000 0.5000000000 0.3844000000  Biso 1.0 Nb 4 c
