# 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: , BaIrO3 (ground state)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC3_mC60_12_3i_ac2i_3i3j-001

# Last updated on 2024/07/16

data_ABC3_mC60_12_3i_ac2i_3i3j-001
_pd_phase_name ABC3_mC60_12_3i_ac2i_3i3j-001
_cell_length_a  10.0052000000
_cell_length_b  5.7514000000
_cell_length_c  20.0019746980
_cell_angle_alpha  90.0000000000
_cell_angle_beta  132.4075254996
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/m'
_symmetry_Int_Tables_Number  12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z
  3  -x,-y,-z
  4  x,-y,z
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z
  7  -x+1/2,-y+1/2,-z
  8  x+1/2,-y+1/2,z
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
Ir1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Ir 2 a
Ir2 1.0000000000 0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Ir 2 c
Ba3 1.0000000000 0.9730700000 0.0000000000 0.7510200000  Biso 1.0 Ba 4 i
Ba4 1.0000000000 0.5577200000 0.0000000000 0.9265700000  Biso 1.0 Ba 4 i
Ba5 1.0000000000 0.4274900000 0.0000000000 0.5771900000  Biso 1.0 Ba 4 i
Ir6 1.0000000000 0.7384800000 0.0000000000 0.8235900000  Biso 1.0 Ir 4 i
Ir7 1.0000000000 0.2096900000 0.0000000000 0.6772400000  Biso 1.0 Ir 4 i
O8  1.0000000000 0.4857000000 0.0000000000 0.7705000000  Biso 1.0 O  4 i
O9  1.0000000000 0.0091000000 0.0000000000 0.9010000000  Biso 1.0 O  4 i
O10 1.0000000000 0.9359000000 0.0000000000 0.5766000000  Biso 1.0 O  4 i
O11 1.0000000000 0.1854000000 0.7460000000 0.7381000000  Biso 1.0 O  8 j
O12 1.0000000000 0.8025000000 0.2350000000 0.9176000000  Biso 1.0 O  8 j
O13 1.0000000000 0.1913000000 0.2314000000 0.5953000000  Biso 1.0 O  8 j
