# 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:  CuKS3Zr

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC3D_oC24_63_c_c_cf_a-001

# Last updated on 2024/08/01

data_CuKS3Zr
_pd_phase_name CuKS3Zr
_cell_length_a  3.7300000000
_cell_length_b  13.9150000000
_cell_length_c  9.7540000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Cmcm'
_symmetry_Int_Tables_Number  63
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z+1/2
  3  -x,y,-z+1/2
  4  x,-y,-z
  5  -x,-y,-z
  6  x,y,-z+1/2
  7  x,-y,z+1/2
  8  -x,y,z
  9  x+1/2,y+1/2,z
  10  -x+1/2,-y+1/2,z+1/2
  11  -x+1/2,y+1/2,-z+1/2
  12  x+1/2,-y+1/2,-z
  13  -x+1/2,-y+1/2,-z
  14  x+1/2,y+1/2,-z+1/2
  15  x+1/2,-y+1/2,z+1/2
  16  -x+1/2,y+1/2,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
Zr5 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Zr 4 a
Cu1 1.0000000000 0.0000000000 0.4635460000 0.2500000000  Biso 1.0 Cu 4 c
K2  1.0000000000 0.0000000000 0.7440470000 0.2500000000  Biso 1.0 K  4 c
S3  1.0000000000 0.0000000000 0.0636040000 0.2500000000  Biso 1.0 S  4 c
S4  1.0000000000 0.0000000000 0.3769900000 0.0507250000  Biso 1.0 S  8 f
