# 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_161_2b_b_4b-001

# Last updated on 2024/08/01

data_B36Ba18O72
_pd_phase_name B36Ba18O72
_cell_length_a  12.5190000000
_cell_length_b  12.5190000000
_cell_length_c  12.7230000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'R3c'
_symmetry_Int_Tables_Number  161
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+2/3,y+1/3,z+1/3
  8  -y+2/3,x-y+1/3,z+1/3
  9  -x+y+2/3,-x+1/3,z+1/3
  10  -y+2/3,-x+1/3,z+5/6
  11  -x+y+2/3,y+1/3,z+5/6
  12  x+2/3,x-y+1/3,z+5/6
  13  x+1/3,y+2/3,z+2/3
  14  -y+1/3,x-y+2/3,z+2/3
  15  -x+y+1/3,-x+2/3,z+2/3
  16  -y+1/3,-x+2/3,z+1/6
  17  -x+y+1/3,y+2/3,z+1/6
  18  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
B1 1.0000000000 0.8716666667 0.9588333333 0.5015333333  Biso 1.0 B 18 b
B2 1.0000000000 0.8776600000 0.9770300000 0.2409300000  Biso 1.0 B 18 b
Ba3 1.0000000000 0.9967166667 0.6390633333 0.3765633333  Biso 1.0 Ba 18 b
O4 1.0000000000 0.1256266667 0.0411633333 0.4993633333  Biso 1.0 O 18 b
O5 1.0000000000 0.0865666667 0.8371333333 0.5078333333  Biso 1.0 O 18 b
O6 1.0000000000 0.9031400000 0.8818700000 0.2409700000  Biso 1.0 O 18 b
O7 1.0000000000 0.1928933333 0.9546966667 0.7334966667  Biso 1.0 O 18 b
