# 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:  SrIrO3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB3C_mC60_15_af_e4f_ef-001

# Last updated on 2024/07/18

data_AB3C_mC60_15_af_e4f_ef-001
_pd_phase_name AB3C_mC60_15_af_e4f_ef-001
_cell_length_a  5.6040000000
_cell_length_b  9.6180000000
_cell_length_c  14.1740000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta   93.2600000000
_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
Ir1 1.00000  0.00000  0.00000  0.00000 Biso 1.0 Ir 4 a
O3  1.00000  0.00000  0.49200  0.25000 Biso 1.0 O  4 e
Sr8 1.00000  0.00000  0.01600  0.25000 Biso 1.0 Sr 4 e
Ir2 1.00000 -0.02500  0.65800  0.84600 Biso 1.0 Ir 8 f
O4  1.00000  0.22400  0.26500  0.26000 Biso 1.0 O  8 f
O5  1.00000  0.77000  0.42700  0.08300 Biso 1.0 O  8 f
O6  1.00000 -0.00300  0.17000  0.48300 Biso 1.0 O  8 f
O7  1.00000  0.26000  0.41500  0.08000 Biso 1.0 O  8 f
Sr9 1.00000  0.00000  0.68200  0.10300 Biso 1.0 Sr 8 f
