# 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:  AlB12

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A5B22_tP216_96_5b_2a21b-001

# Last updated on 2024/08/02

data_Al40B176
_pd_phase_name Al40B176
_cell_length_a  10.1580000000
_cell_length_b  10.1580000000
_cell_length_c  14.2700000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4_{3}2_{1}2'
_symmetry_Int_Tables_Number  96
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z+1/2
  3  -y+1/2,x+1/2,z+3/4
  4  y+1/2,-x+1/2,z+1/4
  5  -x+1/2,y+1/2,-z+3/4
  6  x+1/2,-y+1/2,-z+1/4
  7  y,x,-z
  8  -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
B6 1.0000000000 0.6683000000 0.6683000000 0.0000000000  Biso 1.0 B 4 a
B7 1.0000000000 0.9646000000 0.9646000000 0.0000000000  Biso 1.0 B 4 a
Al1 1.0000000000 0.3021000000 0.3688000000 0.2589000000  Biso 1.0 Al 8 b
Al2 1.0000000000 0.0823000000 0.0118000000 0.3086000000  Biso 1.0 Al 8 b
Al3 1.0000000000 0.3130000000 0.3932000000 0.3419000000  Biso 1.0 Al 8 b
Al4 1.0000000000 0.2873000000 0.4785000000 0.1224000000  Biso 1.0 Al 8 b
Al5 1.0000000000 0.3037000000 0.3831000000 0.2958000000  Biso 1.0 Al 8 b
B10 1.0000000000 0.9545000000 0.3119000000 0.2317000000  Biso 1.0 B 8 b
B11 1.0000000000 0.9585000000 0.3939000000 0.1179000000  Biso 1.0 B 8 b
B12 1.0000000000 0.9796000000 0.1091000000 0.0808000000  Biso 1.0 B 8 b
B13 1.0000000000 0.9691000000 0.2740000000 0.0296000000  Biso 1.0 B 8 b
B14 1.0000000000 0.1073000000 0.2231000000 0.2456000000  Biso 1.0 B 8 b
B15 1.0000000000 0.1034000000 0.3895000000 0.1917000000  Biso 1.0 B 8 b
B16 1.0000000000 0.1217000000 0.1034000000 0.1549000000  Biso 1.0 B 8 b
B17 1.0000000000 0.1219000000 0.1920000000 0.0447000000  Biso 1.0 B 8 b
B18 1.0000000000 0.1137000000 0.3628000000 0.0647000000  Biso 1.0 B 8 b
B19 1.0000000000 0.2054000000 0.2596000000 0.1391000000  Biso 1.0 B 8 b
B20 1.0000000000 0.3140000000 0.0579000000 0.3606000000  Biso 1.0 B 8 b
B21 1.0000000000 0.3860000000 0.2072000000 0.3252000000  Biso 1.0 B 8 b
B22 1.0000000000 0.2038000000 0.1968000000 0.3452000000  Biso 1.0 B 8 b
B23 1.0000000000 0.4671000000 0.1174000000 0.4112000000  Biso 1.0 B 8 b
B24 1.0000000000 0.4596000000 0.2933000000 0.4220000000  Biso 1.0 B 8 b
B25 1.0000000000 0.1856000000 0.0933000000 0.4486000000  Biso 1.0 B 8 b
B26 1.0000000000 0.2708000000 0.1782000000 0.5459000000  Biso 1.0 B 8 b
B27 1.0000000000 0.3478000000 0.0396000000 0.4913000000  Biso 1.0 B 8 b
B28 1.0000000000 0.4392000000 0.1893000000 0.5252000000  Biso 1.0 B 8 b
B8 1.0000000000 0.8723000000 0.2394000000 0.1282000000  Biso 1.0 B 8 b
B9 1.0000000000 0.9605000000 0.1359000000 0.2091000000  Biso 1.0 B 8 b
