# 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

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ A4B12C3_oC76_63_eg_fg2h_cf-001 

# Last updated on 2024/11/05

data_Na3V2P2F3
_pd_phase_name Na3V2P2F3
_cell_length_a  10.7434000000
_cell_length_b  9.0418000000
_cell_length_c  9.0262000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Cmcm'
_symmetry_Int_Tables_Number  63
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z+1/2
  3  -x,y,-z+1/2
  4  x,-y,-z
  5  -x,-y,-z
  6  x,y,-z+1/2
  7  x,-y,z+1/2
  8  -x,y,z
  9  x+1/2,y+1/2,z
  10  -x+1/2,-y+1/2,z+1/2
  11  -x+1/2,y+1/2,-z+1/2
  12  x+1/2,-y+1/2,-z
  13  -x+1/2,-y+1/2,-z
  14  x+1/2,y+1/2,-z+1/2
  15  x+1/2,-y+1/2,z+1/2
  16  -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
F1  1.0000000000 0.0000000000 0.7470000000 0.2500000000  Biso 1.0 F  4 c
Na3 1.0000000000 0.0000000000 0.0240000000 0.2500000000  Biso 1.0 Na 4 c
P8  1.0000000000 0.2440000000 0.0000000000 0.0000000000  Biso 1.0 P  8 e
Na4 0.8000000000 0.0000000000 0.2890000000 0.4620000000  Biso 1.0 Na 8 f
Na5 0.2000000000 0.0000000000 0.3930000000 0.3770000000  Biso 1.0 Na 8 f
F2  1.0000000000 0.3651000000 0.7440000000 0.2500000000  Biso 1.0 F  8 g
V9  1.0000000000 0.3152000000 0.2471000000 0.2500000000  Biso 1.0 V  8 g
O6  1.0000000000 0.1590000000 0.0970000000 0.9040000000  Biso 1.0 O 16 h
O7  1.0000000000 0.6640000000 0.9040000000 0.9090000000  Biso 1.0 O 16 h
