# 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:  Al8Cr5 D810

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A8B5_hR26_160_a3bc_a3b-001

# Last updated on 2024/08/01

data_Al48Cr30
_pd_phase_name Al48Cr30
_cell_length_a  12.7183800000
_cell_length_b  12.7183800000
_cell_length_c  7.9366600000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'R3m'
_symmetry_Int_Tables_Number  160
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+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+1/3
  11  -x+y+2/3,y+1/3,z+1/3
  12  x+2/3,x-y+1/3,z+1/3
  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+2/3
  17  -x+y+1/3,y+2/3,z+2/3
  18  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
Al1 1.0000000000 0.0000000000 -0.0000000000 0.6720000000  Biso 1.0 Al 3 a
Cr6 1.0000000000 0.0000000000 0.0000000000 0.1940000000  Biso 1.0 Cr 3 a
Al2 1.0000000000 0.2139966667 0.7860033333 0.4400033333  Biso 1.0 Al 9 b
Al3 1.0000000000 0.9223366667 0.0776633333 0.4266633333  Biso 1.0 Al 9 b
Al4 1.0000000000 0.1219966667 0.8780033333 0.6000033333  Biso 1.0 Al 9 b
Cr7 1.0000000000 0.7363300000 0.2636700000 0.2666700000  Biso 1.0 Cr 9 b
Cr8 1.0000000000 0.2193333333 0.7806666667 0.7786666667  Biso 1.0 Cr 9 b
Cr9 1.0000000000 0.1163300000 0.8836700000 0.2386700000  Biso 1.0 Cr 9 b
Al5 1.0000000000 0.3336700000 0.0393400000 0.3273300000  Biso 1.0 Al 18 c
