# 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:  CuAl(r)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ AB_mC20_12_a2i_c2i-001 

# Last updated on 2025/01/11

data_CuAl(r)
_pd_phase_name CuAl(r)
_cell_length_a  12.0600000000
_cell_length_b  4.1050000000
_cell_length_c  9.8838007882
_cell_angle_alpha  90.0000000000
_cell_angle_beta  145.0251210721
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/m'
_symmetry_Int_Tables_Number  12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z
  3  -x,-y,-z
  4  x,-y,z
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z
  7  -x+1/2,-y+1/2,-z
  8  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 0.0000000000 0.0000000000  Biso 1.0 Al 2 a
Cu4 1.0000000000 0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Cu 2 c
Al2 1.0000000000 0.3020000000 0.0000000000 0.9570000000  Biso 1.0 Al 4 i
Al3 1.0000000000 0.6050000000 0.0000000000 0.4870000000  Biso 1.0 Al 4 i
Cu5 1.0000000000 0.9840000000 0.0000000000 0.7400000000  Biso 1.0 Cu 4 i
Cu6 1.0000000000 0.6630000000 0.0000000000 0.2720000000  Biso 1.0 Cu 4 i
