# 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:  Ba5Si3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A5B3_tP32_130_cg_cf-001

# Last updated on 2024/08/01

data_Ba20Si12
_pd_phase_name Ba20Si12
_cell_length_a  8.4650000000
_cell_length_b  8.4650000000
_cell_length_c  16.4500000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4/ncc'
_symmetry_Int_Tables_Number  130
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y+1/2,z
  3  -y+1/2,x,z
  4  y,-x+1/2,z
  5  -x,y+1/2,-z+1/2
  6  x+1/2,-y,-z+1/2
  7  y+1/2,x+1/2,-z+1/2
  8  -y,-x,-z+1/2
  9  -x,-y,-z
  10  x+1/2,y+1/2,-z
  11  y+1/2,-x,-z
  12  -y,x+1/2,-z
  13  x,-y+1/2,z+1/2
  14  -x+1/2,y,z+1/2
  15  -y+1/2,-x+1/2,z+1/2
  16  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
Ba1 1.0000000000 0.2500000000 0.2500000000 0.2271000000  Biso 1.0 Ba 4 c
Si3 1.0000000000 0.2500000000 0.2500000000 0.0095000000  Biso 1.0 Si 4 c
Si4 1.0000000000 0.1482000000 0.8518000000 0.2500000000  Biso 1.0 Si 8 f
Ba2 1.0000000000 0.5799700000 0.0799700000 0.1068800000  Biso 1.0 Ba 16 g
