# 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:  Ba3CoIr2O9

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3BC2D9_mC60_15_ef_a_f_e4f-001

# Last updated on 2024/08/01

data_Ba12Co4Ir8O36
_pd_phase_name Ba12Co4Ir8O36
_cell_length_a  5.7340000000
_cell_length_b  9.9841000000
_cell_length_c  14.2652000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0385000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/c'
_symmetry_Int_Tables_Number  15
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z+1/2
  3  -x,-y,-z
  4  x,-y,z+1/2
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z+1/2
  7  -x+1/2,-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
Co3 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Co 4 a
Ba1 1.0000000000 0.0000000000 0.9994000000 0.2500000000  Biso 1.0 Ba 4 e
O5 1.0000000000 0.0000000000 0.5030000000 0.2500000000  Biso 1.0 O 4 e
Ba2 1.0000000000 0.5004000000 0.8312000000 0.0877000000  Biso 1.0 Ba 8 f
Ir4 1.0000000000 0.4940000000 0.8337000000 0.8462000000  Biso 1.0 Ir 8 f
O6 1.0000000000 0.7662000000 0.7414000000 0.2381000000  Biso 1.0 O 8 f
O7 1.0000000000 0.0296000000 0.8401000000 0.0805000000  Biso 1.0 O 8 f
O8 1.0000000000 0.7567000000 0.6003000000 0.0814000000  Biso 1.0 O 8 f
O9 1.0000000000 0.2709000000 0.5744000000 0.0784000000  Biso 1.0 O 8 f
