# 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:  Al22Mo5

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A22B5_oF216_43_11b_a2b-001

# Last updated on 2024/08/01

data_Al176Mo40
_pd_phase_name Al176Mo40
_cell_length_a  73.8200000000
_cell_length_b  9.1610000000
_cell_length_c  4.9330000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Fdd2'
_symmetry_Int_Tables_Number  43
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  x+1/4,-y+1/4,z+1/4
  4  -x+1/4,y+1/4,z+1/4
  5  x,y+1/2,z+1/2
  6  -x,-y+1/2,z+1/2
  7  x+1/4,-y+3/4,z+3/4
  8  -x+1/4,y+3/4,z+3/4
  9  x+1/2,y,z+1/2
  10  -x+1/2,-y,z+1/2
  11  x+3/4,-y+1/4,z+3/4
  12  -x+3/4,y+1/4,z+3/4
  13  x+1/2,y+1/2,z
  14  -x+1/2,-y+1/2,z
  15  x+3/4,-y+3/4,z+1/4
  16  -x+3/4,y+3/4,z+1/4
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
Mo12 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Mo 8 a
Al10 1.0000000000 0.1044500000 0.0215000000 0.8132000000  Biso 1.0 Al 16 b
Al1 1.0000000000 0.2867000000 0.1442000000 0.2510000000  Biso 1.0 Al 16 b
Al11 1.0000000000 0.2222100000 0.0739000000 0.0963000000  Biso 1.0 Al 16 b
Al2 1.0000000000 0.0188500000 0.0394000000 0.4980000000  Biso 1.0 Al 16 b
Al3 1.0000000000 0.3243800000 0.0673000000 0.2430000000  Biso 1.0 Al 16 b
Al4 1.0000000000 0.3414400000 0.4959000000 0.2510000000  Biso 1.0 Al 16 b
Al5 1.0000000000 0.1222500000 0.0431000000 0.2920000000  Biso 1.0 Al 16 b
Al6 1.0000000000 0.4528300000 0.1272000000 0.8278000000  Biso 1.0 Al 16 b
Al7 1.0000000000 0.2413300000 0.0223000000 0.5775000000  Biso 1.0 Al 16 b
Al8 1.0000000000 0.4161500000 0.0252000000 0.8431000000  Biso 1.0 Al 16 b
Al9 1.0000000000 0.4357700000 0.0825000000 0.3263000000  Biso 1.0 Al 16 b
Mo13 1.0000000000 0.3048100000 0.1059200000 0.7505000000  Biso 1.0 Mo 16 b
Mo14 1.0000000000 0.1409900000 0.0372100000 0.7637000000  Biso 1.0 Mo 16 b
