# 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:  BaSi4O9 S32

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB9C4_hP28_188_a_kl_ck-001

# Last updated on 2024/08/01

data_Ba2O18Si8
_pd_phase_name Ba2O18Si8
_cell_length_a  6.4953629976
_cell_length_b  6.4953629976
_cell_length_c  9.3465906512
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P-6c2'
_symmetry_Int_Tables_Number  188
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+1/2
  5  -y,x-y,-z+1/2
  6  -x+y,-x,-z+1/2
  7  -y,-x,z+1/2
  8  -x+y,y,z+1/2
  9  x,x-y,z+1/2
  10  -y,-x,-z
  11  -x+y,y,-z
  12  x,x-y,-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
Ba1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Ba 2 a
Si4 1.0000000000 0.3333300000 0.6666700000 0.0000000000  Biso 1.0 Si 2 c
O2 1.0000000000 0.4043600000 0.1497300000 0.2500000000  Biso 1.0 O 6 k
Si5 1.0000000000 0.4535600000 0.4210300000 0.2500000000  Biso 1.0 Si 6 k
O3 1.0000000000 0.5625600000 0.6679400000 0.6032000000  Biso 1.0 O 12 l
