# 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: BaIr2Ge7

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB9C2_oC96_65_acg_ghoq3r_2g2h-001

# Last updated on 2024/07/02

data_AB9C2_oC96_65_acg_ghoq3r_2g2h-001
_pd_phase_name AB9C2_oC96_65_acg_ghoq3r_2g2h-001
_cell_length_a  37.6560000000
_cell_length_b  6.4410000000
_cell_length_c  6.4000000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Cmmm'
_symmetry_Int_Tables_Number  65
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,-y,-z
  6  x,y,-z
  7  x,-y,z
  8  -x,y,z
  9  x+1/2,y+1/2,z
  10  -x+1/2,-y+1/2,z
  11  -x+1/2,y+1/2,-z
  12  x+1/2,-y+1/2,-z
  13  -x+1/2,-y+1/2,-z
  14  x+1/2,y+1/2,-z
  15  x+1/2,-y+1/2,z
  16  -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
Ba1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Ba 2 a
Ba2 1.0000000000 0.5000000000 0.0000000000 0.5000000000  Biso 1.0 Ba 2 c
Ba3 1.0000000000 0.6433000000 0.0000000000 0.0000000000  Biso 1.0 Ba 4 g
Ge4 1.0000000000 0.5334000000 0.0000000000 0.0000000000  Biso 1.0 Ge 4 g
Ir11 1.0000000000 0.0982300000 0.0000000000 0.0000000000  Biso 1.0 Ir 4 g
Ir12 1.0000000000 0.2114700000 0.0000000000 0.0000000000  Biso 1.0 Ir 4 g
Ge5 1.0000000000 0.0327000000 0.0000000000 0.5000000000  Biso 1.0 Ge 4 h
Ir13 1.0000000000 0.5979400000 0.0000000000 0.5000000000  Biso 1.0 Ir 4 h
Ir14 1.0000000000 0.7092800000 0.0000000000 0.5000000000  Biso 1.0 Ir 4 h
Ge6 1.0000000000 0.1529000000 0.0000000000 0.2161000000  Biso 1.0 Ge 8 o
Ge7 1.0000000000 0.1525000000 0.2816000000 0.5000000000  Biso 1.0 Ge 8 q
Ge8 1.0000000000 0.0721000000 0.2492000000 0.2519000000  Biso 1.0 Ge 16 r
Ge9 0.5000000000 0.2221000000 0.3650000000 0.1420000000  Biso 1.0 Ge 16 r
Ge10 0.5000000000 0.2212000000 0.1350000000 0.3620000000  Biso 1.0 Ge 16 r
