# 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:  Si4Zr5

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A4B5_tP36_92_2b_a2b-001

# Last updated on 2024/08/01

data_Si16Zr20
_pd_phase_name Si16Zr20
_cell_length_a  7.1220000000
_cell_length_b  7.1220000000
_cell_length_c  13.0000000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4_{1}2_{1}2'
_symmetry_Int_Tables_Number  92
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z+1/2
  3  -y+1/2,x+1/2,z+1/4
  4  y+1/2,-x+1/2,z+3/4
  5  -x+1/2,y+1/2,-z+1/4
  6  x+1/2,-y+1/2,-z+3/4
  7  y,x,-z
  8  -y,-x,-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
Zr3 1.0000000000 0.3260000000 0.3260000000 0.0000000000  Biso 1.0 Zr 4 a
Si1 1.0000000000 0.2100000000 0.1410000000 0.6750000000  Biso 1.0 Si 8 b
Si2 1.0000000000 0.3080000000 0.9450000000 0.0620000000  Biso 1.0 Si 8 b
Zr4 1.0000000000 0.3500000000 0.0030000000 0.4650000000  Biso 1.0 Zr 8 b
Zr5 1.0000000000 0.1410000000 0.0040000000 0.8470000000  Biso 1.0 Zr 8 b
