# 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:  Ir3Zr5

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3B5_hP48_178_ac_a2bc-001

# Last updated on 2024/08/01

data_Ir18Zr30
_pd_phase_name Ir18Zr30
_cell_length_a  7.9306000000
_cell_length_b  7.9306000000
_cell_length_c  17.0100000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P6_{1}22'
_symmetry_Int_Tables_Number  178
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z+1/3
  3  -x+y,-x,z+2/3
  4  -x,-y,z+1/2
  5  y,-x+y,z+5/6
  6  x-y,x,z+1/6
  7  y,x,-z+1/3
  8  x-y,-y,-z
  9  -x,-x+y,-z+2/3
  10  -y,-x,-z+5/6
  11  -x+y,y,-z+1/2
  12  x,x-y,-z+1/6
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 0.6111000000 0.0000000000 0.0000000000  Biso 1.0 Ir 6 a
Zr3 1.0000000000 0.2840000000 -0.0000000000 0.0000000000  Biso 1.0 Zr 6 a
Zr4 1.0000000000 0.3710000000 0.7420000000 0.2500000000  Biso 1.0 Zr 6 b
Zr5 1.0000000000 0.6557000000 0.3114000000 0.2500000000  Biso 1.0 Zr 6 b
Ir2 1.0000000000 0.4137000000 0.0187000000 0.1444000000  Biso 1.0 Ir 12 c
Zr6 1.0000000000 0.2384000000 0.0062000000 0.3396000000  Biso 1.0 Zr 12 c
