# 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:  Li3[AlP2O7F(OH)](H2O)_0.5

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ A2B2CD10E22F8_tP90_75_d_d_ab_5d_11d_4d-001 

# Last updated on 2025/01/06

data_Li3[AlP2O7F(OH)](H2O)_0.5
_pd_phase_name Li3[AlP2O7F(OH)](H2O)_0.5
_cell_length_a  10.9897000000
_cell_length_b  10.9897000000
_cell_length_c  5.9946000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4'
_symmetry_Int_Tables_Number  75
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -y,x,z
  4  y,-x,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
H2O1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 H2O 1 a
H2O2 1.0000000000 0.5000000000 0.5000000000 0.5270000000  Biso 1.0 H2O 1 b
Al3  1.0000000000 0.7506000000 0.2499000000 0.2430000000  Biso 1.0 Al  4 d
F4   1.0000000000 0.8570000000 0.2236000000 0.0180000000  Biso 1.0 F   4 d
Li5  1.0000000000 0.7410000000 0.2520000000 0.7380000000  Biso 1.0 Li  4 d
Li6  1.0000000000 0.0170000000 0.1890000000 0.9870000000  Biso 1.0 Li  4 d
Li7  1.0000000000 0.4760000000 0.3190000000 0.4890000000  Biso 1.0 Li  4 d
Li8  1.0000000000 0.4860000000 0.1940000000 0.4820000000  Biso 1.0 Li  4 d
Li9  1.0000000000 0.0050000000 0.3370000000 0.9630000000  Biso 1.0 Li  4 d
O10  1.0000000000 0.6272000000 0.2377000000 0.0230000000  Biso 1.0 O   4 d
O11  1.0000000000 0.6432000000 0.2739000000 0.4680000000  Biso 1.0 O   4 d
O12  1.0000000000 0.8724000000 0.2627000000 0.4620000000  Biso 1.0 O   4 d
O13  1.0000000000 0.4204000000 0.2411000000 0.2040000000  Biso 1.0 O   4 d
O14  1.0000000000 0.0597000000 0.2649000000 0.7060000000  Biso 1.0 O   4 d
O15  1.0000000000 0.0790000000 0.2528000000 0.2810000000  Biso 1.0 O   4 d
O16  1.0000000000 0.4419000000 0.2472000000 0.7840000000  Biso 1.0 O   4 d
O17  1.0000000000 0.0030000000 0.4460000000 0.4920000000  Biso 1.0 O   4 d
O18  1.0000000000 0.4940000000 0.0520000000 0.0160000000  Biso 1.0 O   4 d
O19  1.0000000000 0.0220000000 0.1070000000 0.5430000000  Biso 1.0 O   4 d
O20  1.0000000000 0.4860000000 0.4050000000 0.0230000000  Biso 1.0 O   4 d
P21  1.0000000000 0.0053000000 0.2964000000 0.4850000000  Biso 1.0 P   4 d
P22  1.0000000000 0.0025000000 0.2234000000 0.4870000000  Biso 1.0 P   4 d
P23  1.0000000000 0.4947000000 0.2023000000 0.9966000000  Biso 1.0 P   4 d
P24  1.0000000000 0.4964000000 0.2758000000 0.9960000000  Biso 1.0 P   4 d
