# 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:  Zr2Cl5

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A5B2_cI336_230_g2h_h-001

# Last updated on 2024/07/29

data_A5B2_cI336_230_g2h_h-001
_pd_phase_name A5B2_cI336_230_g2h_h-001
_cell_length_a  21.1410000000
_cell_length_b  21.1410000000
_cell_length_c  21.1410000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Ia-3d'
_symmetry_Int_Tables_Number  230
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z+1/2
  3  -x,y+1/2,-z+1/2
  4  x+1/2,-y+1/2,-z
  5  z,x,y
  6  z+1/2,-x+1/2,-y
  7  -z+1/2,-x,y+1/2
  8  -z,x+1/2,-y+1/2
  9  y,z,x
  10  -y,z+1/2,-x+1/2
  11  y+1/2,-z+1/2,-x
  12  -y+1/2,-z,x+1/2
  13  y+3/4,x+1/4,-z+1/4
  14  -y+3/4,-x+3/4,-z+3/4
  15  y+1/4,-x+1/4,z+3/4
  16  -y+1/4,x+3/4,z+1/4
  17  x+3/4,z+1/4,-y+1/4
  18  -x+1/4,z+3/4,y+1/4
  19  -x+3/4,-z+3/4,-y+3/4
  20  x+1/4,-z+1/4,y+3/4
  21  z+3/4,y+1/4,-x+1/4
  22  z+1/4,-y+1/4,x+3/4
  23  -z+1/4,y+3/4,x+1/4
  24  -z+3/4,-y+3/4,-x+3/4
  25  -x,-y,-z
  26  x+1/2,y,-z+1/2
  27  x,-y+1/2,z+1/2
  28  -x+1/2,y+1/2,z
  29  -z,-x,-y
  30  -z+1/2,x+1/2,y
  31  z+1/2,x,-y+1/2
  32  z,-x+1/2,y+1/2
  33  -y,-z,-x
  34  y,-z+1/2,x+1/2
  35  -y+1/2,z+1/2,x
  36  y+1/2,z,-x+1/2
  37  -y+1/4,-x+3/4,z+3/4
  38  y+1/4,x+1/4,z+1/4
  39  -y+3/4,x+3/4,-z+1/4
  40  y+3/4,-x+1/4,-z+3/4
  41  -x+1/4,-z+3/4,y+3/4
  42  x+3/4,-z+1/4,-y+3/4
  43  x+1/4,z+1/4,y+1/4
  44  -x+3/4,z+3/4,-y+1/4
  45  -z+1/4,-y+3/4,x+3/4
  46  -z+3/4,y+3/4,-x+1/4
  47  z+3/4,-y+1/4,-x+3/4
  48  z+1/4,y+1/4,x+1/4
  49  x+1/2,y+1/2,z+1/2
  50  -x,-y+1/2,z
  51  -x+1/2,y,-z
  52  x,-y,-z+1/2
  53  z+1/2,x+1/2,y+1/2
  54  z,-x,-y+1/2
  55  -z,-x+1/2,y
  56  -z+1/2,x,-y
  57  y+1/2,z+1/2,x+1/2
  58  -y+1/2,z,-x
  59  y,-z,-x+1/2
  60  -y,-z+1/2,x
  61  y+1/4,x+3/4,-z+3/4
  62  -y+1/4,-x+1/4,-z+1/4
  63  y+3/4,-x+3/4,z+1/4
  64  -y+3/4,x+1/4,z+3/4
  65  x+1/4,z+3/4,-y+3/4
  66  -x+3/4,z+1/4,y+3/4
  67  -x+1/4,-z+1/4,-y+1/4
  68  x+3/4,-z+3/4,y+1/4
  69  z+1/4,y+3/4,-x+3/4
  70  z+3/4,-y+3/4,x+1/4
  71  -z+3/4,y+1/4,x+3/4
  72  -z+1/4,-y+1/4,-x+1/4
  73  -x+1/2,-y+1/2,-z+1/2
  74  x,y+1/2,-z
  75  x+1/2,-y,z
  76  -x,y,z+1/2
  77  -z+1/2,-x+1/2,-y+1/2
  78  -z,x,y+1/2
  79  z,x+1/2,-y
  80  z+1/2,-x,y
  81  -y+1/2,-z+1/2,-x+1/2
  82  y+1/2,-z,x
  83  -y,z,x+1/2
  84  y,z+1/2,-x
  85  -y+3/4,-x+1/4,z+1/4
  86  y+3/4,x+3/4,z+3/4
  87  -y+1/4,x+1/4,-z+3/4
  88  y+1/4,-x+3/4,-z+1/4
  89  -x+3/4,-z+1/4,y+1/4
  90  x+1/4,-z+3/4,-y+1/4
  91  x+3/4,z+3/4,y+3/4
  92  -x+1/4,z+1/4,-y+3/4
  93  -z+3/4,-y+1/4,x+1/4
  94  -z+1/4,y+1/4,-x+3/4
  95  z+1/4,-y+3/4,-x+1/4
  96  z+3/4,y+3/4,x+3/4
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
Cl1 1.0000000000 0.1250000000  0.5712000000 0.6788000000  Biso 1.0 Cl 48 g
Cl2 1.0000000000 0.1568000000  0.0296000000 0.0508000000  Biso 1.0 Cl 96 h
Cl3 1.0000000000 0.1094000000  0.8762000000 0.0191000000  Biso 1.0 Cl 96 h
Zr4 1.0000000000 0.0614000000 -0.0345000000 0.0809000000  Biso 1.0 Zr 96 h
