# 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:  Ba5IrRu2O12

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A5BC12D2_oP80_62_5c_c_4c4d_2c-001 

# Last updated on 2025/04/18

data_Ba5IrRu2O12
_pd_phase_name Ba5IrRu2O12
_cell_length_a  10.8530000000
_cell_length_b  5.8970000000
_cell_length_c  19.8189000000
_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
Ba1  1.0000000000 0.0271000000 0.2500000000 0.4268000000  Biso 1.0 Ba 4 c
Ba2  1.0000000000 0.1860000000 0.2500000000 0.6305000000  Biso 1.0 Ba 4 c
Ba3  1.0000000000 0.5477000000 0.2500000000 0.6757000000  Biso 1.0 Ba 4 c
Ba4  1.0000000000 0.3875000000 0.2500000000 0.4686000000  Biso 1.0 Ba 4 c
Ba5  1.0000000000 0.1959000000 0.2500000000 0.2539000000  Biso 1.0 Ba 4 c
Ir6  1.0000000000 0.7847000000 0.2500000000 0.5565000000  Biso 1.0 Ir 4 c
O7   1.0000000000 0.7790000000 0.2500000000 0.7550000000  Biso 1.0 O  4 c
O8   1.0000000000 0.3060000000 0.2500000000 0.1420000000  Biso 1.0 O  4 c
O9   1.0000000000 0.4670000000 0.2500000000 0.9180000000  Biso 1.0 O  4 c
O10  1.0000000000 0.1110000000 0.2500000000 0.9760000000  Biso 1.0 O  4 c
Ru11 1.0000000000 0.8810000000 0.2500000000 0.6740000000  Biso 1.0 Ru 4 c
Ru12 1.0000000000 0.6949000000 0.2500000000 0.4302000000  Biso 1.0 Ru 4 c
O13  1.0000000000 0.3090000000 0.4780000000 0.0182000000  Biso 1.0 O  8 d
O14  1.0000000000 0.5130000000 0.9820000000 0.2070000000  Biso 1.0 O  8 d
O15  1.0000000000 0.0950000000 0.0150000000 0.1050000000  Biso 1.0 O  8 d
O16  1.0000000000 0.2620000000 0.4860000000 0.8690000000  Biso 1.0 O  8 d
