# 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:  Ga3Ge6Ni13

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3B6C13_hP66_152_ac_3c_a2b5c-001

# Last updated on 2024/08/01

data_Ga9Ge18Ni39
_pd_phase_name Ga9Ge18Ni39
_cell_length_a  7.8487000000
_cell_length_b  7.8487000000
_cell_length_c  15.0360000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P3_{1}21'
_symmetry_Int_Tables_Number  152
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  y,x,-z
  5  x-y,-y,-z+2/3
  6  -x,-x+y,-z+1/3
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
Ga1 1.0000000000 0.4961000000 -0.0000000000 0.3333333333  Biso 1.0 Ga 3 a
Ni6 1.0000000000 0.9990000000 -0.0000000000 0.3333333333  Biso 1.0 Ni 3 a
Ni7 1.0000000000 0.0043000000 -0.0000000000 0.8333333333  Biso 1.0 Ni 3 b
Ni8 1.0000000000 0.4941000000 -0.0000000000 0.8333333333  Biso 1.0 Ni 3 b
Ga2 1.0000000000 0.3093000000 0.1926000000 0.4206033333  Biso 1.0 Ga 6 c
Ge3 1.0000000000 0.6162000000 0.3069000000 0.5782033333  Biso 1.0 Ge 6 c
Ge4 1.0000000000 0.3390000000 0.1703000000 0.7514033333  Biso 1.0 Ge 6 c
Ge5 1.0000000000 0.3111000000 0.1178000000 0.0894033333  Biso 1.0 Ge 6 c
Ni10 1.0000000000 0.5010000000 0.0011000000 0.6659033333  Biso 1.0 Ni 6 c
Ni11 1.0000000000 0.6783000000 0.3390000000 0.7456033333  Biso 1.0 Ni 6 c
Ni12 1.0000000000 0.3382000000 0.1775000000 0.9259033333  Biso 1.0 Ni 6 c
Ni13 1.0000000000 0.3381000000 0.1615000000 0.2526033333  Biso 1.0 Ni 6 c
Ni9 1.0000000000 0.5034000000 0.9977000000 0.4970033333  Biso 1.0 Ni 6 c
