# 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:  NaV2(PO4)2F3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ A3BC8D2E2_oC64_36_3a_a_4b_b_2a-001 

# Last updated on 2024/11/06

data_NaV2(PO4)2F3
_pd_phase_name NaV2(PO4)2F3
_cell_length_a  8.7822000000
_cell_length_b  8.7961000000
_cell_length_c  11.0015000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Cmc2_{1}'
_symmetry_Int_Tables_Number  36
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+1/2,y+1/2,z
  6  -x+1/2,-y+1/2,z+1/2
  7  x+1/2,-y+1/2,z+1/2
  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
F1  1.0000000000 0.0000000000 0.7470000000 0.5200000000  Biso 1.0 F  4 a
F2  1.0000000000 0.0000000000 0.7400000000 0.8750000000  Biso 1.0 F  4 a
F3  1.0000000000 0.0000000000 0.7320000000 0.1870000000  Biso 1.0 F  4 a
Na4 0.8800000000 0.0000000000 0.5710000000 0.0250000000  Biso 1.0 Na 4 a
V10 1.0000000000 0.0000000000 0.7480000000 0.3380000000  Biso 1.0 V  4 a
V11 1.0000000000 0.0000000000 0.2510000000 0.1908000000  Biso 1.0 V  4 a
O5  1.0000000000 0.8570000000 0.5980000000 0.3680000000  Biso 1.0 O  8 b
O6  1.0000000000 0.3470000000 0.3970000000 0.3610000000  Biso 1.0 O  8 b
O7  1.0000000000 0.6570000000 0.6000000000 0.1930000000  Biso 1.0 O  8 b
O8  1.0000000000 0.1630000000 0.4230000000 0.1700000000  Biso 1.0 O  8 b
P9  1.0000000000 0.2440000000 0.5010000000 0.2760000000  Biso 1.0 P  8 b
