# 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:  Si3Sr5

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3B5_tI32_108_ac_a2c-001

# Last updated on 2024/08/01

data_Si12Sr20
_pd_phase_name Si12Sr20
_cell_length_a  8.0549870847
_cell_length_b  8.0549870847
_cell_length_c  15.6879748460
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'I4cm'
_symmetry_Int_Tables_Number  108
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -y,x,z
  4  y,-x,z
  5  x,-y,z+1/2
  6  -x,y,z+1/2
  7  -y,-x,z+1/2
  8  y,x,z+1/2
  9  x+1/2,y+1/2,z+1/2
  10  -x+1/2,-y+1/2,z+1/2
  11  -y+1/2,x+1/2,z+1/2
  12  y+1/2,-x+1/2,z+1/2
  13  x+1/2,-y+1/2,z
  14  -x+1/2,y+1/2,z
  15  -y+1/2,-x+1/2,z
  16  y+1/2,x+1/2,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
Si1 1.0000000000 0.0000000000 0.0000000000 0.0070000000  Biso 1.0 Si 4 a
Sr3 1.0000000000 -0.0000000000 0.0000000000 0.7500000000  Biso 1.0 Sr 4 a
Si2 1.0000000000 0.1090000000 0.6090000000 0.2570000000  Biso 1.0 Si 8 c
Sr4 1.0000000000 0.6760000000 0.1760000000 0.1140000000  Biso 1.0 Sr 8 c
Sr5 1.0000000000 0.6760000000 0.1760000000 0.4000000000  Biso 1.0 Sr 8 c
