# 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:  Cs3GeTe3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ A3BC3_mC56_15_2e2f_f_3f-001

# Last updated on 2024/08/07

data_Cs3GeTe3
_pd_phase_name Cs3GeTe3
_cell_length_a  17.0270000000
_cell_length_b  14.2370000000
_cell_length_c  10.1040000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  96.7010000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/c'
_symmetry_Int_Tables_Number  15
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z+1/2
  3  -x,-y,-z
  4  x,-y,z+1/2
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z+1/2
  7  -x+1/2,-y+1/2,-z
  8  x+1/2,-y+1/2,z+1/2
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
Cs1 1.0000000000  0.0000000000 0.3956000000 0.2500000000  Biso 1.0 Cs 4 e
Cs2 1.0000000000  0.0000000000 0.0823400000 0.2500000000  Biso 1.0 Cs 4 e
Cs3 1.0000000000  0.7136900000 0.4711800000 0.1822300000  Biso 1.0 Cs 8 f
Cs4 1.0000000000 -0.0921000000 0.3117800000 0.8736000000  Biso 1.0 Cs 8 f
Ge5 1.0000000000  0.8174700000 0.2578200000 0.4596900000  Biso 1.0 Ge 8 f
Te6 1.0000000000  0.8107800000 0.2326700000 0.2037200000  Biso 1.0 Te 8 f
Te7 1.0000000000  0.8744000000 0.5763100000 0.0207700000  Biso 1.0 Te 8 f
Te8 1.0000000000 -0.0853800000 0.1370600000 0.5758600000  Biso 1.0 Te 8 f
