# 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:  As2Cd3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B3_tI160_142_deg_3g-001

# Last updated on 2024/08/01

data_As64Cd96
_pd_phase_name As64Cd96
_cell_length_a  12.6330000000
_cell_length_b  12.6330000000
_cell_length_c  25.4270000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'I4_{1}/acd'
_symmetry_Int_Tables_Number  142
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z+1/2
  3  -y+1/4,x+3/4,z+1/4
  4  y+1/4,-x+1/4,z+3/4
  5  -x+1/2,y,-z
  6  x,-y,-z+1/2
  7  y+1/4,x+3/4,-z+3/4
  8  -y+1/4,-x+1/4,-z+1/4
  9  -x,-y,-z
  10  x+1/2,y,-z+1/2
  11  y+3/4,-x+1/4,-z+3/4
  12  -y+3/4,x+3/4,-z+1/4
  13  x+1/2,-y,z
  14  -x,y,z+1/2
  15  -y+3/4,-x+1/4,z+1/4
  16  y+3/4,x+3/4,z+3/4
  17  x+1/2,y+1/2,z+1/2
  18  -x,-y+1/2,z
  19  -y+3/4,x+1/4,z+3/4
  20  y+3/4,-x+3/4,z+1/4
  21  -x,y+1/2,-z+1/2
  22  x+1/2,-y+1/2,-z
  23  y+3/4,x+1/4,-z+1/4
  24  -y+3/4,-x+3/4,-z+3/4
  25  -x+1/2,-y+1/2,-z+1/2
  26  x,y+1/2,-z
  27  y+1/4,-x+3/4,-z+1/4
  28  -y+1/4,x+1/4,-z+3/4
  29  x,-y+1/2,z+1/2
  30  -x+1/2,y+1/2,z
  31  -y+1/4,-x+3/4,z+3/4
  32  y+1/4,x+1/4,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
As1 1.0000000000 0.0000000000 0.2500000000 0.9992700000  Biso 1.0 As 16 d
As2 1.0000000000 0.7392400000 0.0000000000 0.2500000000  Biso 1.0 As 16 e
As3 1.0000000000 0.2459700000 0.2578900000 0.1231500000  Biso 1.0 As 32 g
Cd4 1.0000000000 0.1395100000 0.3695900000 0.0524900000  Biso 1.0 Cd 32 g
Cd5 1.0000000000 0.1116900000 0.6422400000 0.0725000000  Biso 1.0 Cd 32 g
Cd6 1.0000000000 0.1187900000 0.1061000000 0.0625100000  Biso 1.0 Cd 32 g
