# 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:  As8Ni11 maucherite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A8B11_tP76_92_2a3b_a5b-001

# Last updated on 2024/08/01

data_As32Ni44
_pd_phase_name As32Ni44
_cell_length_a  6.8724000000
_cell_length_b  6.8724000000
_cell_length_c  21.8210000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4_{1}2_{1}2'
_symmetry_Int_Tables_Number  92
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+1/4
  4  y+1/2,-x+1/2,z+3/4
  5  -x+1/2,y+1/2,-z+1/4
  6  x+1/2,-y+1/2,-z+3/4
  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
As1 1.0000000000 0.1200000000 0.1200000000 0.0000000000  Biso 1.0 As 4 a
As2 1.0000000000 0.6350000000 0.6350000000 0.0000000000  Biso 1.0 As 4 a
Ni6 1.0000000000 0.3750000000 0.3750000000 0.0000000000  Biso 1.0 Ni 4 a
As3 1.0000000000 0.6350000000 0.1290000000 0.0004000000  Biso 1.0 As 8 b
As4 1.0000000000 0.8770000000 0.3820000000 0.1250000000  Biso 1.0 As 8 b
As5 1.0000000000 0.1210000000 0.8690000000 0.1289000000  Biso 1.0 As 8 b
Ni10 1.0000000000 0.3720000000 0.6830000000 0.0805000000  Biso 1.0 Ni 8 b
Ni11 1.0000000000 0.8710000000 0.6900000000 0.0770000000  Biso 1.0 Ni 8 b
Ni7 1.0000000000 0.1250000000 0.3730000000 0.2686000000  Biso 1.0 Ni 8 b
Ni8 1.0000000000 0.1200000000 0.5690000000 0.1734000000  Biso 1.0 Ni 8 b
Ni9 1.0000000000 0.6080000000 0.5620000000 0.1710000000  Biso 1.0 Ni 8 b
