# 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:  Cl3Cu9H19O19Y3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A8B9C24D19E3_hR63_148_cf_df_4f_a3f_bc-001

# Last updated on 2024/08/02

data_Cl24Cu27H72O57Y9
_pd_phase_name Cl24Cu27H72O57Y9
_cell_length_a  11.5350000000
_cell_length_b  11.5350000000
_cell_length_c  17.2148000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'R-3'
_symmetry_Int_Tables_Number  148
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z
  3  -x+y,-x,z
  4  -x,-y,-z
  5  y,-x+y,-z
  6  x-y,x,-z
  7  x+2/3,y+1/3,z+1/3
  8  -y+2/3,x-y+1/3,z+1/3
  9  -x+y+2/3,-x+1/3,z+1/3
  10  -x+2/3,-y+1/3,-z+1/3
  11  y+2/3,-x+y+1/3,-z+1/3
  12  x-y+2/3,x+1/3,-z+1/3
  13  x+1/3,y+2/3,z+2/3
  14  -y+1/3,x-y+2/3,z+2/3
  15  -x+y+1/3,-x+2/3,z+2/3
  16  -x+1/3,-y+2/3,-z+2/3
  17  y+1/3,-x+y+2/3,-z+2/3
  18  x-y+1/3,x+2/3,-z+2/3
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
O9 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 O 3 a
Y13 1.0000000000 0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Y 3 b
Cl1 1.0000000000 0.0000000000 0.0000000000 0.3385400000  Biso 1.0 Cl 6 c
Y14 1.0000000000 -0.0000000000 0.0000000000 0.8718300000  Biso 1.0 Y 6 c
Cu3 1.0000000000 0.5000000000 0.0000000000 0.5000000000  Biso 1.0 Cu 9 d
Cl2 1.0000000000 0.9975800000 0.3353400000 0.6171900000  Biso 1.0 Cl 18 f
Cu4 1.0000000000 0.1747400000 0.3368900000 0.5034900000  Biso 1.0 Cu 18 f
H5 0.1666666667 0.2618000000 0.5960000000 0.6651000000  Biso 1.0 H 18 f
H6 1.0000000000 0.1990000000 0.1870000000 0.5927000000  Biso 1.0 H 18 f
H7 1.0000000000 0.3460000000 0.4450000000 0.6018000000  Biso 1.0 H 18 f
H8 1.0000000000 0.8486666667 0.8413333333 0.7518333333  Biso 1.0 H 18 f
O10 1.0000000000 0.1974000000 0.1887000000 0.5439400000  Biso 1.0 O 18 f
O11 1.0000000000 0.3377000000 0.4692000000 0.5571900000  Biso 1.0 O 18 f
O12 1.0000000000 0.8263666667 0.8244333333 0.7986933333  Biso 1.0 O 18 f
