# 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:  GeSe2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB2_tP12_81_adg_2h-001

# Last updated on 2024/08/01

data_Ge4Se8
_pd_phase_name Ge4Se8
_cell_length_a  5.3389000000
_cell_length_b  5.3389000000
_cell_length_c  10.0361000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P-4'
_symmetry_Int_Tables_Number  81
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  y,-x,-z
  4  -y,x,-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
Ge1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Ge 1 a
Ge2 1.0000000000 0.5000000000 0.5000000000 0.5000000000  Biso 1.0 Ge 1 d
Ge3 1.0000000000 0.0000000000 0.5000000000 0.2500000000  Biso 1.0 Ge 2 g
Se4 1.0000000000 0.2739000000 0.2340000000 0.1280000000  Biso 1.0 Se 4 h
Se5 1.0000000000 0.2289000000 0.2300000000 0.6273000000  Biso 1.0 Se 4 h
