# 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:  As2Cl9Cs3 K73

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B9C3_hP14_150_d_eg_ad-001

# Last updated on 2024/08/01

data_As2Cl9Cs3
_pd_phase_name As2Cl9Cs3
_cell_length_a  7.3700000000
_cell_length_b  7.3700000000
_cell_length_c  8.9100000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P321'
_symmetry_Int_Tables_Number  150
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
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
Cs4 1.0000000000 0.0000033333 0.9999966667 0.0000000000  Biso 1.0 Cs 1 a
As1 1.0000000000 0.3333333333 0.6666666667 0.8050000000  Biso 1.0 As 2 d
Cs5 1.0000000000 0.3333333333 0.6666666667 0.3200000000  Biso 1.0 Cs 2 d
Cl2 1.0000000000 0.4800033333 0.9999966667 0.0000000000  Biso 1.0 Cl 3 e
Cl3 1.0000000000 0.3650033333 0.1999966667 0.3250000000  Biso 1.0 Cl 6 g
