# 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)3(OH).1.33(N2C7H21) (AlPO4-21)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3B4CDE13F3_mP100_14_3e_4e_e_e_13e_3e-001 

# Last updated on 2025/02/21

data_(AlPO4)3(OH).1.33(N2C7H21)
_pd_phase_name (AlPO4)3(OH).1.33(N2C7H21)
_cell_length_a  9.1322112243
_cell_length_b  17.5241000000
_cell_length_c  14.5122962408
_cell_angle_alpha  90.0000000000
_cell_angle_beta  145.6125266587
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}/c'
_symmetry_Int_Tables_Number  14
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y+1/2,-z+1/2
  3  -x,-y,-z
  4  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
Al1 1.0000000000 0.7028000000 0.1714000000 0.0110000000  Biso 1.0 Al 4 e
Al2 1.0000000000 0.2995000000 0.3892000000 0.6367000000  Biso 1.0 Al 4 e
Al3 1.0000000000 0.3593000000 0.2037000000 0.5650000000  Biso 1.0 Al 4 e
C4  1.0000000000 0.8176000000 0.4857000000 0.1481000000  Biso 1.0 C  4 e
C5  1.0000000000 0.0303000000 0.4358000000 0.1171000000  Biso 1.0 C  4 e
C6  1.0000000000 0.0080000000 0.4828000000 0.1850000000  Biso 1.0 C  4 e
C7  1.0000000000 0.2270000000 0.4639000000 0.3520000000  Biso 1.0 C  4 e
H8  1.0000000000 0.0920000000 0.2860000000 0.4730000000  Biso 1.0 H  4 e
N9  1.0000000000 0.8542000000 0.4898000000 0.0697000000  Biso 1.0 N  4 e
O10 1.0000000000 0.3769000000 0.4885000000 0.7144000000  Biso 1.0 O  4 e
O11 1.0000000000 0.7145000000 0.0912000000 0.9476000000  Biso 1.0 O  4 e
O12 1.0000000000 0.4160000000 0.2188000000 0.8370000000  Biso 1.0 O  4 e
O13 1.0000000000 0.3429000000 0.1947000000 0.4333000000  Biso 1.0 O  4 e
O14 1.0000000000 0.6807000000 0.2523000000 0.7291000000  Biso 1.0 O  4 e
O15 1.0000000000 0.6931000000 0.1411000000 0.1185000000  Biso 1.0 O  4 e
O16 1.0000000000 0.9740000000 0.4153000000 0.4376000000  Biso 1.0 O  4 e
O17 1.0000000000 0.5058000000 0.1203000000 0.6877000000  Biso 1.0 O  4 e
O18 1.0000000000 0.2205000000 0.2905000000 0.5426000000  Biso 1.0 O  4 e
O19 1.0000000000 0.0406000000 0.1525000000 0.4165000000  Biso 1.0 O  4 e
O20 1.0000000000 0.6000000000 0.3898000000 0.7316000000  Biso 1.0 O  4 e
O21 1.0000000000 0.9777000000 0.2223800000 0.1366000000  Biso 1.0 O  4 e
O22 1.0000000000 0.3375000000 0.3575000000 0.7728000000  Biso 1.0 O  4 e
P23 1.0000000000 0.7068000000 0.0708000000 0.8403000000  Biso 1.0 P  4 e
P24 1.0000000000 0.2697000000 0.2112000000 0.2966000000  Biso 1.0 P  4 e
P25 1.0000000000 0.7528000000 0.1646000000 0.2495000000  Biso 1.0 P  4 e
