# 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:  C2ClCoNa3O6 pyrochlore

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2BCD3E6_cF208_203_e_c_d_f_g-001

# Last updated on 2024/08/01

data_C32Cl16Co16Na48O96
_pd_phase_name C32Cl16Co16Na48O96
_cell_length_a  13.9898000000
_cell_length_b  13.9898000000
_cell_length_c  13.9898000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Fd-3'
_symmetry_Int_Tables_Number  203
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+3/4,-y+3/4,z
  3  -x+3/4,y,-z+3/4
  4  x,-y+3/4,-z+3/4
  5  z,x,y
  6  z,-x+3/4,-y+3/4
  7  -z+3/4,-x+3/4,y
  8  -z+3/4,x,-y+3/4
  9  y,z,x
  10  -y+3/4,z,-x+3/4
  11  y,-z+3/4,-x+3/4
  12  -y+3/4,-z+3/4,x
  13  -x,-y,-z
  14  x+1/4,y+1/4,-z
  15  x+1/4,-y,z+1/4
  16  -x,y+1/4,z+1/4
  17  -z,-x,-y
  18  -z,x+1/4,y+1/4
  19  z+1/4,x+1/4,-y
  20  z+1/4,-x,y+1/4
  21  -y,-z,-x
  22  y+1/4,-z,x+1/4
  23  -y,z+1/4,x+1/4
  24  y+1/4,z+1/4,-x
  25  x,y+1/2,z+1/2
  26  -x+3/4,-y+1/4,z+1/2
  27  -x+3/4,y+1/2,-z+1/4
  28  x,-y+1/4,-z+1/4
  29  z,x+1/2,y+1/2
  30  z,-x+1/4,-y+1/4
  31  -z+3/4,-x+1/4,y+1/2
  32  -z+3/4,x+1/2,-y+1/4
  33  y,z+1/2,x+1/2
  34  -y+3/4,z+1/2,-x+1/4
  35  y,-z+1/4,-x+1/4
  36  -y+3/4,-z+1/4,x+1/2
  37  -x,-y+1/2,-z+1/2
  38  x+1/4,y+3/4,-z+1/2
  39  x+1/4,-y+1/2,z+3/4
  40  -x,y+3/4,z+3/4
  41  -z,-x+1/2,-y+1/2
  42  -z,x+3/4,y+3/4
  43  z+1/4,x+3/4,-y+1/2
  44  z+1/4,-x+1/2,y+3/4
  45  -y,-z+1/2,-x+1/2
  46  y+1/4,-z+1/2,x+3/4
  47  -y,z+3/4,x+3/4
  48  y+1/4,z+3/4,-x+1/2
  49  x+1/2,y,z+1/2
  50  -x+1/4,-y+3/4,z+1/2
  51  -x+1/4,y,-z+1/4
  52  x+1/2,-y+3/4,-z+1/4
  53  z+1/2,x,y+1/2
  54  z+1/2,-x+3/4,-y+1/4
  55  -z+1/4,-x+3/4,y+1/2
  56  -z+1/4,x,-y+1/4
  57  y+1/2,z,x+1/2
  58  -y+1/4,z,-x+1/4
  59  y+1/2,-z+3/4,-x+1/4
  60  -y+1/4,-z+3/4,x+1/2
  61  -x+1/2,-y,-z+1/2
  62  x+3/4,y+1/4,-z+1/2
  63  x+3/4,-y,z+3/4
  64  -x+1/2,y+1/4,z+3/4
  65  -z+1/2,-x,-y+1/2
  66  -z+1/2,x+1/4,y+3/4
  67  z+3/4,x+1/4,-y+1/2
  68  z+3/4,-x,y+3/4
  69  -y+1/2,-z,-x+1/2
  70  y+3/4,-z,x+3/4
  71  -y+1/2,z+1/4,x+3/4
  72  y+3/4,z+1/4,-x+1/2
  73  x+1/2,y+1/2,z
  74  -x+1/4,-y+1/4,z
  75  -x+1/4,y+1/2,-z+3/4
  76  x+1/2,-y+1/4,-z+3/4
  77  z+1/2,x+1/2,y
  78  z+1/2,-x+1/4,-y+3/4
  79  -z+1/4,-x+1/4,y
  80  -z+1/4,x+1/2,-y+3/4
  81  y+1/2,z+1/2,x
  82  -y+1/4,z+1/2,-x+3/4
  83  y+1/2,-z+1/4,-x+3/4
  84  -y+1/4,-z+1/4,x
  85  -x+1/2,-y+1/2,-z
  86  x+3/4,y+3/4,-z
  87  x+3/4,-y+1/2,z+1/4
  88  -x+1/2,y+3/4,z+1/4
  89  -z+1/2,-x+1/2,-y
  90  -z+1/2,x+3/4,y+1/4
  91  z+3/4,x+3/4,-y
  92  z+3/4,-x+1/2,y+1/4
  93  -y+1/2,-z+1/2,-x
  94  y+3/4,-z+1/2,x+1/4
  95  -y+1/2,z+3/4,x+1/4
  96  y+3/4,z+3/4,-x
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
Cl2 1.0000000000 -0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Cl 16 c
Co3 1.0000000000 0.5000000000 0.5000000000 0.5000000000  Biso 1.0 Co 16 d
C1 1.0000000000 0.2826000000 0.2826000000 0.2826000000  Biso 1.0 C 32 e
Na4 1.0000000000 0.9010000000 0.1250000000 0.1250000000  Biso 1.0 Na 48 f
O5 1.0000000000 0.2257000000 0.7665000000 0.8531000000  Biso 1.0 O 96 g
