# 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:  FNaNb6O15

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC6D15_oC46_38_b_b_2a2d_2ab4d2e-001

# Last updated on 2024/08/01

data_F2Na2Nb12O30
_pd_phase_name F2Na2Nb12O30
_cell_length_a  3.9490000000
_cell_length_b  10.1920000000
_cell_length_c  14.7210000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Amm2'
_symmetry_Int_Tables_Number  38
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  x,-y,z
  4  -x,y,z
  5  x,y+1/2,z+1/2
  6  -x,-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
Nb3 1.0000000000 -0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Nb 2 a
Nb4 1.0000000000 -0.0000000000 -0.0000000000 0.2142000000  Biso 1.0 Nb 2 a
O7 1.0000000000 -0.0000000000 -0.0000000000 0.8560000000  Biso 1.0 O 2 a
O8 1.0000000000 -0.0000000000 -0.0000000000 0.5190000000  Biso 1.0 O 2 a
F1 1.0000000000 0.5000000000 0.0000000000 0.0000000000  Biso 1.0 F 2 b
Na2 1.0000000000 0.5000000000 -0.0000000000 0.4040000000  Biso 1.0 Na 2 b
O9 1.0000000000 0.5000000000 -0.0000000000 0.2260000000  Biso 1.0 O 2 b
Nb5 1.0000000000 -0.0000000000 0.3186000000 0.0620000000  Biso 1.0 Nb 4 d
Nb6 1.0000000000 -0.0000000000 0.8153000000 0.8154000000  Biso 1.0 Nb 4 d
O10 1.0000000000 -0.0000000000 0.1190000000 0.1050000000  Biso 1.0 O 4 d
O11 1.0000000000 -0.0000000000 0.6330000000 0.8110000000  Biso 1.0 O 4 d
O12 1.0000000000 -0.0000000000 0.8050000000 0.9470000000  Biso 1.0 O 4 d
O13 1.0000000000 -0.0000000000 0.3510000000 0.1780000000  Biso 1.0 O 4 d
O14 1.0000000000 0.5000000000 0.3240000000 0.0500000000  Biso 1.0 O 4 e
O15 1.0000000000 0.5000000000 0.3230000000 0.3070000000  Biso 1.0 O 4 e
