# 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:  Fe5GeTe2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A5BC2_hR8_160_5a_a_2a-001

# Last updated on 2024/04/17

data_Fe5GeTe2
_pd_phase_name Fe5GeTe2
_cell_length_a  4.0376000000
_cell_length_b  4.0376000000
_cell_length_c  29.1940000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'R3m'
_symmetry_Int_Tables_Number  160
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z
  3  -x+y,-x,z
  4  -y,-x,z
  5  -x+y,y,z
  6  x,x-y,z
  7  x+2/3,y+1/3,z+1/3
  8  -y+2/3,x-y+1/3,z+1/3
  9  -x+y+2/3,-x+1/3,z+1/3
  10  -y+2/3,-x+1/3,z+1/3
  11  -x+y+2/3,y+1/3,z+1/3
  12  x+2/3,x-y+1/3,z+1/3
  13  x+1/3,y+2/3,z+2/3
  14  -y+1/3,x-y+2/3,z+2/3
  15  -x+y+1/3,-x+2/3,z+2/3
  16  -y+1/3,-x+2/3,z+2/3
  17  -x+y+1/3,y+2/3,z+2/3
  18  x+1/3,x-y+2/3,z+2/3
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
Fe1 1.0000000000 0.0000000000 0.0000000000 0.1031000000  Biso 1.0 Fe 3 a
Fe2 1.0000000000 0.0000000000 0.0000000000 0.1895000000  Biso 1.0 Fe 3 a
Fe3 1.0000000000 0.0000000000 0.0000000000 0.8081700000  Biso 1.0 Fe 3 a
Fe4 0.8980000000 0.0000000000 0.0000000000 0.8960700000  Biso 1.0 Fe 3 a
Fe5 0.7250000000 0.0000000000 0.0000000000 0.5710300000  Biso 1.0 Fe 3 a
Ge6 1.0000000000 0.0000000000 0.0000000000 0.4957800000  Biso 1.0 Ge 3 a
Te7 1.0000000000 0.0000000000 0.0000000000 0.2795000000  Biso 1.0 Te 3 a
Te8 1.0000000000 0.0000000000 0.0000000000 0.7175700000  Biso 1.0 Te 3 a
