# 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:  Na3V2P2F3 (NVPF-S)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3B3C8D2E2_oP72_58_gh_3g_4h_ef_h-001

# Last updated on 2024/11/06

data_Na3V2P2F3
_pd_phase_name Na3V2P2F3
_cell_length_a  9.2285240000
_cell_length_b  9.2534730000
_cell_length_c  10.9527430000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pnnm'
_symmetry_Int_Tables_Number  58
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+1/2
  4  x+1/2,-y+1/2,-z+1/2
  5  -x,-y,-z
  6  x,y,-z
  7  x+1/2,-y+1/2,z+1/2
  8  -x+1/2,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
P1  1.0000000000 0.0000000000 0.0000000000 0.2439019500  Biso 1.0 P  4 e
P2  1.0000000000 0.0000000000 0.5000000000 0.2468769100  Biso 1.0 P  4 f
F3  1.0000000000 0.2462490000 0.2080791400 0.0000000000  Biso 1.0 F  4 g
Na4 1.0000000000 0.4883641100 0.7338542800 0.0000000000  Biso 1.0 Na 4 g
Na5 1.0000000000 0.0353259300 0.8040581300 0.0000000000  Biso 1.0 Na 4 g
Na6 1.0000000000 0.2703278400 0.5356477000 0.0000000000  Biso 1.0 Na 4 g
F7  1.0000000000 0.2414314000 0.2912262000 0.3565344800  Biso 1.0 F  8 h
O8  1.0000000000 0.1099859600 0.0909724300 0.1809637800  Biso 1.0 O  8 h
O9  1.0000000000 0.1052455600 0.5850563000 0.3262999700  Biso 1.0 O  8 h
O10 1.0000000000 0.1148080600 0.4048308700 0.1405286200  Biso 1.0 O  8 h
O11 1.0000000000 0.0597932400 0.9251488400 0.3404459700  Biso 1.0 O  8 h
V12 1.0000000000 0.2578080600 0.2566310000 0.1995358300  Biso 1.0 V  8 h
