# 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:  AlBa5Ir2O11

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB5C2D11_oP76_62_c_5c_2c_5c3d-001

# Last updated on 2024/08/01

data_Al4Ba20Ir8O44
_pd_phase_name Al4Ba20Ir8O44
_cell_length_a  18.8360000000
_cell_length_b  5.7887000000
_cell_length_c  11.1030000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pnma'
_symmetry_Int_Tables_Number  62
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z+1/2
  3  -x,y+1/2,-z
  4  x+1/2,-y+1/2,-z+1/2
  5  -x,-y,-z
  6  x+1/2,y,-z+1/2
  7  x,-y+1/2,z
  8  -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
Al1 1.0000000000 0.8110000000 0.2500000000 0.2586000000  Biso 1.0 Al 4 c
Ba2 1.0000000000 0.1380000000 0.2500000000 0.1920000000  Biso 1.0 Ba 4 c
Ba3 1.0000000000 0.9312000000 0.2500000000 0.0277000000  Biso 1.0 Ba 4 c
Ba4 1.0000000000 0.4728000000 0.2500000000 0.1048000000  Biso 1.0 Ba 4 c
Ba5 1.0000000000 0.1747000000 0.2500000000 0.5485000000  Biso 1.0 Ba 4 c
Ba6 1.0000000000 0.7510000000 0.2500000000 0.6230000000  Biso 1.0 Ba 4 c
Ir7 1.0000000000 0.5666000000 0.2500000000 0.7035000000  Biso 1.0 Ir 4 c
Ir8 1.0000000000 0.9319000000 0.2500000000 0.7062000000  Biso 1.0 Ir 4 c
O10 1.0000000000 0.5280000000 0.2500000000 0.8830000000  Biso 1.0 O 4 c
O11 1.0000000000 0.3490000000 0.2500000000 0.6920000000  Biso 1.0 O 4 c
O12 1.0000000000 0.2710000000 0.2500000000 0.1010000000  Biso 1.0 O 4 c
O13 1.0000000000 0.5950000000 0.2500000000 0.5380000000  Biso 1.0 O 4 c
O9 1.0000000000 0.2540000000 0.2500000000 0.3650000000  Biso 1.0 O 4 c
O14 1.0000000000 0.4850000000 0.0210000000 0.6840000000  Biso 1.0 O 8 d
O15 1.0000000000 0.3980000000 0.4820000000 0.9010000000  Biso 1.0 O 8 d
O16 1.0000000000 0.3650000000 0.4940000000 0.2540000000  Biso 1.0 O 8 d
