# 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:  Cl6(H2O)2K3Tl J31

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A6B2C3D_tI168_139_egikl2m_ejn_bh2n_acf-001

# Last updated on 2024/08/01

data_Cl84H28K42Tl14
_pd_phase_name Cl84H28K42Tl14
_cell_length_a  15.8410000000
_cell_length_b  15.8410000000
_cell_length_c  18.0050000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'I4/mmm'
_symmetry_Int_Tables_Number  139
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -y,x,z
  4  y,-x,z
  5  -x,y,-z
  6  x,-y,-z
  7  y,x,-z
  8  -y,-x,-z
  9  -x,-y,-z
  10  x,y,-z
  11  y,-x,-z
  12  -y,x,-z
  13  x,-y,z
  14  -x,y,z
  15  -y,-x,z
  16  y,x,z
  17  x+1/2,y+1/2,z+1/2
  18  -x+1/2,-y+1/2,z+1/2
  19  -y+1/2,x+1/2,z+1/2
  20  y+1/2,-x+1/2,z+1/2
  21  -x+1/2,y+1/2,-z+1/2
  22  x+1/2,-y+1/2,-z+1/2
  23  y+1/2,x+1/2,-z+1/2
  24  -y+1/2,-x+1/2,-z+1/2
  25  -x+1/2,-y+1/2,-z+1/2
  26  x+1/2,y+1/2,-z+1/2
  27  y+1/2,-x+1/2,-z+1/2
  28  -y+1/2,x+1/2,-z+1/2
  29  x+1/2,-y+1/2,z+1/2
  30  -x+1/2,y+1/2,z+1/2
  31  -y+1/2,-x+1/2,z+1/2
  32  y+1/2,x+1/2,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
Tl15 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Tl 2 a
K11 1.0000000000 0.0000000000 0.0000000000 0.5000000000  Biso 1.0 K 2 b
Tl16 1.0000000000 -0.0000000000 0.5000000000 0.0000000000  Biso 1.0 Tl 4 c
Cl1 1.0000000000 0.0000000000 0.0000000000 0.1420000000  Biso 1.0 Cl 4 e
H8 1.0000000000 0.0000000000 0.0000000000 0.3470000000  Biso 1.0 H 4 e
Tl17 1.0000000000 0.2500000000 0.2500000000 0.2500000000  Biso 1.0 Tl 8 f
Cl2 1.0000000000 0.0000000000 0.5000000000 0.1420000000  Biso 1.0 Cl 8 g
K12 1.0000000000 0.2140000000 0.2140000000 0.0000000000  Biso 1.0 K 8 h
Cl3 1.0000000000 0.1610000000 0.0000000000 0.0000000000  Biso 1.0 Cl 8 i
H9 1.0000000000 0.6730000000 0.5000000000 0.0000000000  Biso 1.0 H 8 j
Cl4 1.0000000000 0.3640000000 0.8640000000 0.2500000000  Biso 1.0 Cl 16 k
Cl5 1.0000000000 0.3860000000 0.1140000000 -0.0000000000  Biso 1.0 Cl 16 l
Cl6 1.0000000000 0.1810000000 0.1810000000 0.3620000000  Biso 1.0 Cl 16 m
Cl7 1.0000000000 0.1600000000 0.1600000000 0.1630000000  Biso 1.0 Cl 16 m
H10 1.0000000000 0.0000000000 0.1570000000 0.2760000000  Biso 1.0 H 16 n
K13 1.0000000000 0.0000000000 0.2950000000 0.1320000000  Biso 1.0 K 16 n
K14 1.0000000000 -0.0000000000 0.2930000000 0.3760000000  Biso 1.0 K 16 n
