# 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:  B2BaO4

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2BC4_hR42_167_f_ac_2f-001

# Last updated on 2024/08/01

data_B36Ba18O72
_pd_phase_name B36Ba18O72
_cell_length_a  7.2350000000
_cell_length_b  7.2350000000
_cell_length_c  39.1920000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'R-3c'
_symmetry_Int_Tables_Number  167
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  y,x,-z+1/2
  5  x-y,-y,-z+1/2
  6  -x,-x+y,-z+1/2
  7  -x,-y,-z
  8  y,-x+y,-z
  9  x-y,x,-z
  10  -y,-x,z+1/2
  11  -x+y,y,z+1/2
  12  x,x-y,z+1/2
  13  x+2/3,y+1/3,z+1/3
  14  -y+2/3,x-y+1/3,z+1/3
  15  -x+y+2/3,-x+1/3,z+1/3
  16  y+2/3,x+1/3,-z+5/6
  17  x-y+2/3,-y+1/3,-z+5/6
  18  -x+2/3,-x+y+1/3,-z+5/6
  19  -x+2/3,-y+1/3,-z+1/3
  20  y+2/3,-x+y+1/3,-z+1/3
  21  x-y+2/3,x+1/3,-z+1/3
  22  -y+2/3,-x+1/3,z+5/6
  23  -x+y+2/3,y+1/3,z+5/6
  24  x+2/3,x-y+1/3,z+5/6
  25  x+1/3,y+2/3,z+2/3
  26  -y+1/3,x-y+2/3,z+2/3
  27  -x+y+1/3,-x+2/3,z+2/3
  28  y+1/3,x+2/3,-z+1/6
  29  x-y+1/3,-y+2/3,-z+1/6
  30  -x+1/3,-x+y+2/3,-z+1/6
  31  -x+1/3,-y+2/3,-z+2/3
  32  y+1/3,-x+y+2/3,-z+2/3
  33  x-y+1/3,x+2/3,-z+2/3
  34  -y+1/3,-x+2/3,z+1/6
  35  -x+y+1/3,y+2/3,z+1/6
  36  x+1/3,x-y+2/3,z+1/6
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
Ba2 1.0000000000 -0.0000000000 -0.0000000000 0.2500000000  Biso 1.0 Ba 6 a
Ba3 1.0000000000 0.0000000000 0.0000000000 0.8498300000  Biso 1.0 Ba 12 c
B1 1.0000000000 0.3003400000 0.4556700000 0.2046300000  Biso 1.0 B 36 f
O4 1.0000000000 0.5073400000 0.6356700000 0.2066700000  Biso 1.0 O 36 f
O5 1.0000000000 0.7383400000 0.0126700000 0.2031700000  Biso 1.0 O 36 f
