# 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:  Si clathrate

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A_cP46_223_cik-001

# Last updated on 2024/08/01
data_Si46
_pd_phase_name Si46
_cell_length_a  10.3550000000
_cell_length_b  10.3550000000
_cell_length_c  10.3550000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pm-3n'
_symmetry_Int_Tables_Number  223
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -x,y,-z
  4  x,-y,-z
  5  z,x,y
  6  z,-x,-y
  7  -z,-x,y
  8  -z,x,-y
  9  y,z,x
  10  -y,z,-x
  11  y,-z,-x
  12  -y,-z,x
  13  y+1/2,x+1/2,-z+1/2
  14  -y+1/2,-x+1/2,-z+1/2
  15  y+1/2,-x+1/2,z+1/2
  16  -y+1/2,x+1/2,z+1/2
  17  x+1/2,z+1/2,-y+1/2
  18  -x+1/2,z+1/2,y+1/2
  19  -x+1/2,-z+1/2,-y+1/2
  20  x+1/2,-z+1/2,y+1/2
  21  z+1/2,y+1/2,-x+1/2
  22  z+1/2,-y+1/2,x+1/2
  23  -z+1/2,y+1/2,x+1/2
  24  -z+1/2,-y+1/2,-x+1/2
  25  -x,-y,-z
  26  x,y,-z
  27  x,-y,z
  28  -x,y,z
  29  -z,-x,-y
  30  -z,x,y
  31  z,x,-y
  32  z,-x,y
  33  -y,-z,-x
  34  y,-z,x
  35  -y,z,x
  36  y,z,-x
  37  -y+1/2,-x+1/2,z+1/2
  38  y+1/2,x+1/2,z+1/2
  39  -y+1/2,x+1/2,-z+1/2
  40  y+1/2,-x+1/2,-z+1/2
  41  -x+1/2,-z+1/2,y+1/2
  42  x+1/2,-z+1/2,-y+1/2
  43  x+1/2,z+1/2,y+1/2
  44  -x+1/2,z+1/2,-y+1/2
  45  -z+1/2,-y+1/2,x+1/2
  46  -z+1/2,y+1/2,-x+1/2
  47  z+1/2,-y+1/2,-x+1/2
  48  z+1/2,y+1/2,x+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
Si1 1.0000000000 0.2500000000 0.0000000000 0.5000000000  Biso 1.0 Si 6 c
Si2 1.0000000000 0.1837000000 0.1837000000 0.1837000000  Biso 1.0 Si 16 i
Si3 1.0000000000 0.0000000000 0.3077000000 0.1172000000  Biso 1.0 Si 24 k
