# 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:  B9Ba3O18Y

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A9B3C18D_hP62_176_hi_af_2h2i_b-001

# Last updated on 2024/08/01

data_B18Ba6O36Y2
_pd_phase_name B18Ba6O36Y2
_cell_length_a  7.1761000000
_cell_length_b  7.1761000000
_cell_length_c  16.9660000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P6_{3}/m'
_symmetry_Int_Tables_Number  176
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  -x,-y,-z
  8  y,-x+y,-z
  9  x-y,x,-z
  10  x,y,-z+1/2
  11  -y,x-y,-z+1/2
  12  -x+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
Ba3 1.0000000000 0.0000000000 0.0000000000 0.2500000000  Biso 1.0 Ba 2 a
Y9 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Y 2 b
Ba4 1.0000000000 0.3333300000 0.6666700000 0.6311100000  Biso 1.0 Ba 4 f
B1 1.0000000000 0.5065000000 0.8855000000 0.2500000000  Biso 1.0 B 6 h
O5 1.0000000000 0.2916000000 0.8340000000 0.2500000000  Biso 1.0 O 6 h
O6 1.0000000000 0.6692000000 0.0815000000 0.2500000000  Biso 1.0 O 6 h
B2 1.0000000000 0.5512000000 0.7146000000 0.0827000000  Biso 1.0 B 12 i
O7 1.0000000000 0.4977000000 0.8774000000 0.0811000000  Biso 1.0 O 12 i
O8 1.0000000000 0.7515000000 0.7539000000 0.0818000000  Biso 1.0 O 12 i
