# 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:  AB2_oF72_43_ab_3b-001 GeS2 C44

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB2_oF72_43_ab_3b-001

# Last updated on 2025/06/29
data_Ge24S48
_pd_phase_name GeS2
_cell_length_a  22.3400000000
_cell_length_b  11.6600000000
_cell_length_c  6.8600000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Fdd2'
_symmetry_Int_Tables_Number  43
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  x+1/4,-y+1/4,z+1/4
  4  -x+1/4,y+1/4,z+1/4
  5  x,y+1/2,z+1/2
  6  -x,-y+1/2,z+1/2
  7  x+1/4,-y+3/4,z+3/4
  8  -x+1/4,y+3/4,z+3/4
  9  x+1/2,y,z+1/2
  10  -x+1/2,-y,z+1/2
  11  x+3/4,-y+1/4,z+3/4
  12  -x+3/4,y+1/4,z+3/4
  13  x+1/2,y+1/2,z
  14  -x+1/2,-y+1/2,z
  15  x+3/4,-y+3/4,z+1/4
  16  -x+3/4,y+3/4,z+1/4
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 0.7500000000  Biso 1.0 Ge  8 a
Ge2 1.0000000000 0.3888900000 0.6250000000 0.5000000000  Biso 1.0 Ge 16 b
S3  1.0000000000 0.3305600000 0.7277800000 0.6833300000  Biso 1.0 S  16 b
S4  1.0000000000 0.7361100000 0.5972200000 0.8166700000  Biso 1.0 S  16 b
S5  1.0000000000 0.3750000000 0.6875000000 0.2222200000  Biso 1.0 S  16 b
