# 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:  Cl4(H2O)IK H010

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A4BCD_mP28_14_4e_e_e_e-001

# Last updated on 2024/08/01

data_Cl16H4I4K4
_pd_phase_name Cl16H4I4K4
_cell_length_a  13.2820003830
_cell_length_b  14.3510000000
_cell_length_c  14.3564035187
_cell_angle_alpha  90.0000000000
_cell_angle_beta  162.7274375688
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}/c'
_symmetry_Int_Tables_Number  14
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y+1/2,-z+1/2
  3  -x,-y,-z
  4  x,-y+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
Cl1 1.0000000000 0.0273000000 0.7807000000 0.2565000000  Biso 1.0 Cl 4 e
Cl2 1.0000000000 0.5668000000 0.0955000000 0.7534000000  Biso 1.0 Cl 4 e
Cl3 1.0000000000 0.8602000000 0.9884000000 0.2426000000  Biso 1.0 Cl 4 e
Cl4 1.0000000000 0.7079000000 0.8953000000 0.7477000000  Biso 1.0 Cl 4 e
H5 1.0000000000 0.3500000000 0.7080000000 0.3070000000  Biso 1.0 H 4 e
I6 1.0000000000 0.2970000000 0.9408000000 0.5011000000  Biso 1.0 I 4 e
K7 1.0000000000 0.3024000000 0.3409000000 0.2233000000  Biso 1.0 K 4 e
