# 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:  Nb2O17Zr6

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B17C6_oI100_46_ab_b8c_3c-001

# Last updated on 2024/08/01

data_Nb8O68Zr24
_pd_phase_name Nb8O68Zr24
_cell_length_a  40.9200000000
_cell_length_b  4.9300000000
_cell_length_c  5.2700000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Ima2'
_symmetry_Int_Tables_Number  46
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  x+1/2,-y,z
  4  -x+1/2,y,z
  5  x+1/2,y+1/2,z+1/2
  6  -x+1/2,-y+1/2,z+1/2
  7  x,-y+1/2,z+1/2
  8  -x,y+1/2,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 0.0000000000  Biso 1.0 Nb 4 a
Nb2 1.0000000000 0.2500000000 0.5151000000 0.5087000000  Biso 1.0 Nb 4 b
O3 1.0000000000 0.2500000000 0.3564000000 0.1537000000  Biso 1.0 O 4 b
O10 1.0000000000 0.5249000000 0.7973000000 0.6839000000  Biso 1.0 O 8 c
O11 1.0000000000 0.6419000000 0.8421000000 0.6826000000  Biso 1.0 O 8 c
O4 1.0000000000 0.6976000000 0.8485000000 0.9426000000  Biso 1.0 O 8 c
O5 1.0000000000 0.7195000000 0.3082000000 0.8110000000  Biso 1.0 O 8 c
O6 1.0000000000 0.6589000000 0.2925000000 0.8251000000  Biso 1.0 O 8 c
O7 1.0000000000 0.5956000000 0.2915000000 0.7785000000  Biso 1.0 O 8 c
O8 1.0000000000 0.5362000000 0.2505000000 0.8797000000  Biso 1.0 O 8 c
O9 1.0000000000 0.5827000000 0.7994000000 0.9251000000  Biso 1.0 O 8 c
Zr12 1.0000000000 0.5650000000 0.4848000000 0.0894000000  Biso 1.0 Zr 8 c
Zr13 1.0000000000 0.6278000000 0.0138000000 0.0136000000  Biso 1.0 Zr 8 c
Zr14 1.0000000000 0.6896500000 0.4849000000 0.0861000000  Biso 1.0 Zr 8 c
