# 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:  Cl3Cu3H6O6Y

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC2D2E_hP21_164_bd_e_i_i_ac-001

# Last updated on 2024/08/01

data_Cl3Cu3H6O6Y3
_pd_phase_name Cl3Cu3H6O6Y3
_cell_length_a  6.7474000000
_cell_length_b  6.7474000000
_cell_length_c  5.5905000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P-3m1'
_symmetry_Int_Tables_Number  164
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  y,x,-z
  5  x-y,-y,-z
  6  -x,-x+y,-z
  7  -x,-y,-z
  8  y,-x+y,-z
  9  x-y,x,-z
  10  -y,-x,z
  11  -x+y,y,z
  12  x,x-y,z
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
Y6  0.9500000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Y  1 a
Cl1 1.0000000000 0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Cl 1 b
Y7  0.0500000000 0.0000000000 0.0000000000 0.8780000000  Biso 1.0 Y  2 c
Cl2 1.0000000000 0.3333333333 0.6666666667 0.3668000000  Biso 1.0 Cl 2 d
Cu3 1.0000000000 0.5000000000 0.0000000000 0.0000000000  Biso 1.0 Cu 3 e
H4  1.0000000000 0.2058000000 0.7942000000 0.6920000000  Biso 1.0 H  6 i
O5  1.0000000000 0.1899000000 0.8101000000 0.8624000000  Biso 1.0 O  6 i
