# 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:  Al17Mo4

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A17B4_mC84_5_ab16c_4c-001

# Last updated on 2024/08/01

data_Al68Mo16
_pd_phase_name Al68Mo16
_cell_length_a  9.1580000000
_cell_length_b  4.9323000000
_cell_length_c  31.3532685441
_cell_angle_alpha  90.0000000000
_cell_angle_beta  113.5733452499
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2'
_symmetry_Int_Tables_Number  5
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z
  3  x+1/2,y+1/2,z
  4  -x+1/2,y+1/2,-z
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 0.9620000000 0.0000000000  Biso 1.0 Al 2 a
Al2 1.0000000000 0.0000000000 0.8500000000 0.5000000000  Biso 1.0 Al 2 b
Al10 1.0000000000 0.3043000000 0.3170000000 0.1199000000  Biso 1.0 Al 4 c
Al11 1.0000000000 0.9797000000 0.3256000000 0.4503000000  Biso 1.0 Al 4 c
Al12 1.0000000000 0.5456000000 0.9690000000 0.1453000000  Biso 1.0 Al 4 c
Al13 1.0000000000 0.9541000000 0.3460000000 0.3563000000  Biso 1.0 Al 4 c
Al14 1.0000000000 0.9696000000 0.8314000000 0.4062000000  Biso 1.0 Al 4 c
Al15 1.0000000000 0.2893000000 0.8095000000 0.1631000000  Biso 1.0 Al 4 c
Al16 1.0000000000 0.2471000000 0.3141000000 0.0231000000  Biso 1.0 Al 4 c
Al17 1.0000000000 0.9290000000 0.8087000000 0.3021000000  Biso 1.0 Al 4 c
Al18 1.0000000000 0.3824000000 0.7930000000 0.2546000000  Biso 1.0 Al 4 c
Al3 1.0000000000 0.7516000000 0.5054000000 0.4775000000  Biso 1.0 Al 4 c
Al4 1.0000000000 0.6959000000 0.4948000000 0.3796000000  Biso 1.0 Al 4 c
Al5 1.0000000000 0.5149000000 0.9765000000 0.0499000000  Biso 1.0 Al 4 c
Al6 1.0000000000 0.5690000000 0.4868000000 0.1958000000  Biso 1.0 Al 4 c
Al7 1.0000000000 0.7023000000 0.0036000000 0.3354000000  Biso 1.0 Al 4 c
Al8 1.0000000000 0.5360000000 0.4847000000 0.0939000000  Biso 1.0 Al 4 c
Al9 1.0000000000 0.6146000000 0.0190000000 0.2414000000  Biso 1.0 Al 4 c
Mo19 1.0000000000 0.7251700000 -0.0000000000 0.4295700000  Biso 1.0 Mo 4 c
Mo20 1.0000000000 0.2739900000 0.8059000000 0.0703900000  Biso 1.0 Mo 4 c
Mo21 1.0000000000 0.6777400000 0.5112000000 0.2905400000  Biso 1.0 Mo 4 c
Mo22 1.0000000000 0.3200000000 0.2915000000 0.2093000000  Biso 1.0 Mo 4 c
