# 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:  Ge13Na4

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A19B10_hP58_175_e2j2kl_djl-001

# Last updated on 2024/08/02

data_Ge38Na20
_pd_phase_name Ge38Na20
_cell_length_a  15.0275000000
_cell_length_b  15.0275000000
_cell_length_c  3.9602000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P6/m'
_symmetry_Int_Tables_Number  175
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  -x,-y,z
  5  y,-x+y,z
  6  x-y,x,z
  7  -x,-y,-z
  8  y,-x+y,-z
  9  x-y,x,-z
  10  x,y,-z
  11  -y,x-y,-z
  12  -x+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
Na7 1.0000000000 0.3333333333 0.6666666667 0.5000000000  Biso 1.0 Na 2 d
Ge1 1.0000000000 0.0000033333 0.9999966667 0.0757000000  Biso 1.0 Ge 2 e
Ge2 1.0000000000 0.1524033333 0.5185966667 0.0000000000  Biso 1.0 Ge 6 j
Ge3 1.0000000000 0.4831033333 0.1840966667 0.0000000000  Biso 1.0 Ge 6 j
Na8 1.0000000000 0.0696033333 0.2738966667 0.0000000000  Biso 1.0 Na 6 j
Ge4 1.0000000000 0.0417033333 0.4472966667 0.5000000000  Biso 1.0 Ge 6 k
Ge5 1.0000000000 0.3695033333 0.1032966667 0.5000000000  Biso 1.0 Ge 6 k
Ge6 1.0000000000 0.0271033333 0.1087966667 0.4074000000  Biso 1.0 Ge 12 l
Na9 1.0000000000 0.0636033333 0.2426966667 0.0626000000  Biso 1.0 Na 12 l
