# 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:  (AlPO4)6.NC9 (AlPO4-5)

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

# Last updated on 2025/02/25

data_(AlPO4)6.NC9
_pd_phase_name (AlPO4)6.NC9
_cell_length_a  13.7250000000
_cell_length_b  13.7250000000
_cell_length_c  8.4730000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P6cc'
_symmetry_Int_Tables_Number  184
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z
  3  -x+y,-x,z
  4  -x,-y,z
  5  y,-x+y,z
  6  x-y,x,z
  7  -y,-x,z+1/2
  8  -x+y,y,z+1/2
  9  x,x-y,z+1/2
  10  y,x,z+1/2
  11  x-y,-y,z+1/2
  12  -x,-x+y,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
N1  1.0000000000 0.0000000000 0.0000000000 0.1931000000  Biso 1.0 N   2 a
Al2 1.0000000000 0.3385000000 0.4574000000 0.0010000000  Biso 1.0 Al 12 d
C3  1.0000000000 0.0714000000 0.1075000000 0.1376000000  Biso 1.0 C  12 d
C4  1.0000000000 0.0717000000 0.1524000000 0.3015000000  Biso 1.0 C  12 d
C5  1.0000000000 0.1337000000 0.2806000000 0.3028000000  Biso 1.0 C  12 d
O6  1.0000000000 0.2067000000 0.4193000000 0.0690000000  Biso 1.0 O  12 d
O7  1.0000000000 0.0099000000 0.3657000000 0.0690000000  Biso 1.0 O  12 d
O8  1.0000000000 0.1276000000 0.4517000000 0.3100000000  Biso 1.0 O  12 d
O9  1.0000000000 0.1568000000 0.5679000000 0.0680000000  Biso 1.0 O  12 d
P10 1.0000000000 0.1246000000 0.4523000000 0.1290000000  Biso 1.0 P  12 d
