# 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:  Li9Al3(P2O7)3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3B9C29D8_hP98_165_f_bdg_df4g_dg-001

# Last updated on 2024/07/30

data_Li9Al3_P2O7_3
_pd_phase_name Li9Al3_P2O7_3
_cell_length_a  9.5510000000
_cell_length_b  9.5510000000
_cell_length_c  13.4860000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P-3c1'
_symmetry_Int_Tables_Number  165
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  y,x,-z+1/2
  5  x-y,-y,-z+1/2
  6  -x,-x+y,-z+1/2
  7  -x,-y,-z
  8  y,-x+y,-z
  9  x-y,x,-z
  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
Li2 1.0000000000 0.0000000000 0.0000000000  0.0000000000  Biso 1.0 Li  2 b
Li3 1.0000000000 0.3333333333 0.6666666667  0.1173000000  Biso 1.0 Li  4 d
O5  1.0000000000 0.3333333333 0.6666666667  0.4815000000  Biso 1.0 O   4 d
P11 1.0000000000 0.3333333333 0.6666666667  0.3703600000  Biso 1.0 P   4 d
Al1 1.0000000000 0.4341000000 0.0000000000  0.2500000000  Biso 1.0 Al  6 f
O6  1.0000000000 0.7922000000 0.0000000000  0.2500000000  Biso 1.0 O   6 f
Li4 1.0000000000 0.3380000000 0.1012000000  0.0631000000  Biso 1.0 Li 12 g
O10 1.0000000000 0.6722000000 0.1847000000  0.6682000000  Biso 1.0 O  12 g
O7  1.0000000000 0.4809000000 0.1020000000  0.8300000000  Biso 1.0 O  12 g
O8  1.0000000000 0.3380000000 0.2594000000  0.8408000000  Biso 1.0 O  12 g
O9  1.0000000000 0.2272000000 0.0002000000 -0.0663000000  Biso 1.0 O  12 g
P12 1.0000000000 0.3179600000 0.0914400000  0.8428000000  Biso 1.0 P  12 g
