# 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:  IrLi2O3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB2C3_oC96_66_ik_cdj2k_gl2m-001

# Last updated on 2024/08/01

data_Ir16Li32O48
_pd_phase_name Ir16Li32O48
_cell_length_a  5.9119000000
_cell_length_b  8.4461000000
_cell_length_c  17.8363000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Cccm'
_symmetry_Int_Tables_Number  66
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -x,y,-z+1/2
  4  x,-y,-z+1/2
  5  -x,-y,-z
  6  x,y,-z
  7  x,-y,z+1/2
  8  -x,y,z+1/2
  9  x+1/2,y+1/2,z
  10  -x+1/2,-y+1/2,z
  11  -x+1/2,y+1/2,-z+1/2
  12  x+1/2,-y+1/2,-z+1/2
  13  -x+1/2,-y+1/2,-z
  14  x+1/2,y+1/2,-z
  15  x+1/2,-y+1/2,z+1/2
  16  -x+1/2,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
Li3 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Li 4 c
Li4 1.0000000000 0.0000000000 0.5000000000 0.0000000000  Biso 1.0 Li 4 d
O8 1.0000000000 0.2200000000 0.0000000000 0.2500000000  Biso 1.0 O 8 g
Ir1 1.0000000000 0.0000000000 0.0000000000 0.1670000000  Biso 1.0 Ir 8 i
Li5 1.0000000000 0.0000000000 0.5000000000 0.3333000000  Biso 1.0 Li 8 j
Ir2 1.0000000000 0.2500000000 0.2500000000 0.0836000000  Biso 1.0 Ir 8 k
Li6 1.0000000000 0.2500000000 0.2500000000 0.2500000000  Biso 1.0 Li 8 k
Li7 1.0000000000 0.2500000000 0.2500000000 0.5833300000  Biso 1.0 Li 8 k
O9 1.0000000000 0.5000000000 0.7620000000 0.0000000000  Biso 1.0 O 8 l
O10 1.0000000000 0.2700000000 0.0150000000 0.0870000000  Biso 1.0 O 16 m
O11 1.0000000000 0.4900000000 0.2620000000 0.1630000000  Biso 1.0 O 16 m
