# 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:  B

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A_hR105_166_ac9h4i-001

# Last updated on 2024/08/01
data_B315
_pd_phase_name B315
_cell_length_a  10.9600000000
_cell_length_b  10.9600000000
_cell_length_c  23.8900000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'R-3m'
_symmetry_Int_Tables_Number  166
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
  5  x-y,-y,-z
  6  -x,-x+y,-z
  7  -x,-y,-z
  8  y,-x+y,-z
  9  x-y,x,-z
  10  -y,-x,z
  11  -x+y,y,z
  12  x,x-y,z
  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+1/3
  17  x-y+2/3,-y+1/3,-z+1/3
  18  -x+2/3,-x+y+1/3,-z+1/3
  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+1/3
  23  -x+y+2/3,y+1/3,z+1/3
  24  x+2/3,x-y+1/3,z+1/3
  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+2/3
  29  x-y+1/3,-y+2/3,-z+2/3
  30  -x+1/3,-x+y+2/3,-z+2/3
  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+2/3
  35  -x+y+1/3,y+2/3,z+2/3
  36  x+1/3,x-y+2/3,z+2/3
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 0.0000000000 -0.0000000000 0.0000000000  Biso 1.0 B 3 a
B2 1.0000000000 -0.0000000000 -0.0000000000 0.8848000000  Biso 1.0 B 6 c
B10 1.0000000000 0.7544666667 0.2455333333 0.8463333333  Biso 1.0 B 18 h
B11 1.0000000000 0.9448300000 0.0551700000 0.5576700000  Biso 1.0 B 18 h
B3 1.0000000000 0.0570700000 0.9429300000 0.8272300000  Biso 1.0 B 18 h
B4 1.0000000000 0.0905666667 0.9094333333 0.8989333333  Biso 1.0 B 18 h
B5 1.0000000000 0.9394366667 0.0605633333 0.9478633333  Biso 1.0 B 18 h
B6 1.0000000000 0.8976700000 0.1023300000 0.8014300000  Biso 1.0 B 18 h
B7 1.0000000000 0.8369666667 0.1630333333 0.8613333333  Biso 1.0 B 18 h
B8 1.0000000000 0.8703700000 0.1296300000 0.7328300000  Biso 1.0 B 18 h
B9 1.0000000000 0.1078333333 0.8921666667 0.3854666667  Biso 1.0 B 18 h
B12 1.0000000000 0.7506366667 0.7658733333 0.8469633333  Biso 1.0 B 36 i
B13 1.0000000000 0.7818966667 0.7378933333 0.9205033333  Biso 1.0 B 36 i
B14 1.0000000000 0.3549366667 0.9850733333 0.0371633333  Biso 1.0 B 36 i
B15 1.0000000000 0.8272000000 0.8288000000 0.6761000000  Biso 1.0 B 36 i
