# 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:  Nb8P5

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A17B10_oP54_55_a3g5h_3g2h-001

# Last updated on 2024/08/02

data_Nb34P20
_pd_phase_name Nb34P20
_cell_length_a  26.1998000000
_cell_length_b  9.4652000000
_cell_length_c  3.4641000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pbam'
_symmetry_Int_Tables_Number  55
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
  5  -x,-y,-z
  6  x,y,-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 0.0000000000 -0.0000000000 0.0000000000  Biso 1.0 Nb 2 a
Nb2 1.0000000000 0.2164000000 0.2505000000 0.0000000000  Biso 1.0 Nb 4 g
Nb3 1.0000000000 0.3259000000 0.4137000000 0.0000000000  Biso 1.0 Nb 4 g
Nb4 1.0000000000 0.0485000000 0.5036000000 0.0000000000  Biso 1.0 Nb 4 g
P10 1.0000000000 0.0655000000 0.2079000000 0.0000000000  Biso 1.0 P 4 g
P11 1.0000000000 0.3388000000 0.9920000000 0.0000000000  Biso 1.0 P 4 g
P12 1.0000000000 0.4272000000 0.3006000000 0.0000000000  Biso 1.0 P 4 g
Nb5 1.0000000000 0.4966000000 0.2444000000 0.5000000000  Biso 1.0 Nb 4 h
Nb6 1.0000000000 0.0841000000 0.0023000000 0.5000000000  Biso 1.0 Nb 4 h
Nb7 1.0000000000 0.1208000000 0.3327000000 0.5000000000  Biso 1.0 Nb 4 h
Nb8 1.0000000000 0.2652000000 0.0029000000 0.5000000000  Biso 1.0 Nb 4 h
Nb9 1.0000000000 0.3762000000 0.1675000000 0.5000000000  Biso 1.0 Nb 4 h
P13 1.0000000000 0.1706000000 0.1044000000 0.5000000000  Biso 1.0 P 4 h
P14 1.0000000000 0.2862000000 0.2590000000 0.5000000000  Biso 1.0 P 4 h
