# 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:  LiO4PZn

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB4CD_hR42_146_2b_8b_2b_2b-001

# Last updated on 2024/08/01

data_Li18O72P18Zn18
_pd_phase_name Li18O72P18Zn18
_cell_length_a  13.6280000000
_cell_length_b  13.6280000000
_cell_length_c  9.0960000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'R3'
_symmetry_Int_Tables_Number  146
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+2/3,y+1/3,z+1/3
  5  -y+2/3,x-y+1/3,z+1/3
  6  -x+y+2/3,-x+1/3,z+1/3
  7  x+1/3,y+2/3,z+2/3
  8  -y+1/3,x-y+2/3,z+2/3
  9  -x+y+1/3,-x+2/3,z+2/3
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
Li1 1.0000000000 0.7939666667 0.9849333333 0.4143333333  Biso 1.0 Li 9 b
Li2 1.0000000000 0.5464666667 0.6874333333 0.5763333333  Biso 1.0 Li 9 b
O10 1.0000000000 0.1074333333 0.2145666667 0.5830666667  Biso 1.0 O 9 b
O3 1.0000000000 0.2081333333 0.0782666667 0.7194666667  Biso 1.0 O 9 b
O4 1.0000000000 0.7970666667 0.9283333333 0.2241333333  Biso 1.0 O 9 b
O5 1.0000000000 0.6733666667 0.0197333333 0.4177333333  Biso 1.0 O 9 b
O6 1.0000000000 0.3177333333 0.0026666667 0.5848666667  Biso 1.0 O 9 b
O7 1.0000000000 0.5530666667 0.7760333333 0.7492333333  Biso 1.0 O 9 b
O8 1.0000000000 0.7962000000 0.5395000000 0.2795000000  Biso 1.0 O 9 b
O9 1.0000000000 0.2055333333 0.0741666667 0.4431666667  Biso 1.0 O 9 b
P11 1.0000000000 0.2102933333 0.0133966667 0.5821666667  Biso 1.0 P 9 b
P12 1.0000000000 0.6795866667 0.1357333333 0.4177333333  Biso 1.0 P 9 b
Zn13 1.0000000000 0.1935933333 0.2127466667 0.7500966667  Biso 1.0 Zn 9 b
Zn14 1.0000000000 0.8061766667 0.7915933333 0.2477933333  Biso 1.0 Zn 9 b
