# 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:  Ba4Ir3O10

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A4B3C10_mP34_14_2e_ae_5e-001 

# Last updated on 2025/04/18

data_Ba4Ir3O10
_pd_phase_name Ba4Ir3O10
_cell_length_a  7.2950758195
_cell_length_b  13.2220000000
_cell_length_c  5.7880000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  113.9439376690
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}/c'
_symmetry_Int_Tables_Number  14
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y+1/2,-z+1/2
  3  -x,-y,-z
  4  x,-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
Ir1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Ir 2 a
Br2 1.0000000000 0.9259000000 0.6387000000 0.9564000000  Biso 1.0 Br 4 e
Br3 1.0000000000 0.5198000000 0.6131000000 0.2558000000  Biso 1.0 Br 4 e
Ir4 1.0000000000 0.2496000000 0.8505000000 0.1157000000  Biso 1.0 Ir 4 e
O5  1.0000000000 0.0647000000 0.1500000000 0.0468000000  Biso 1.0 O  4 e
O6  1.0000000000 0.7829000000 0.0291000000 0.1164000000  Biso 1.0 O  4 e
O7  1.0000000000 0.7829000000 0.0382000000 0.6585000000  Biso 1.0 O  4 e
O8  1.0000000000 0.4625000000 0.1531000000 0.7347000000  Biso 1.0 O  4 e
O9  1.0000000000 0.7638000000 0.2339000000 0.1777000000  Biso 1.0 O  4 e
