# 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:  K2S3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B3_oC20_36_2a_ab-001

# Last updated on 2024/08/01

data_K8S12
_pd_phase_name K8S12
_cell_length_a  7.3090000000
_cell_length_b  9.9140000000
_cell_length_c  7.4730000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Cmc2_{1}'
_symmetry_Int_Tables_Number  36
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+1/2,y+1/2,z
  6  -x+1/2,-y+1/2,z+1/2
  7  x+1/2,-y+1/2,z+1/2
  8  -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
K1 1.0000000000 0.0000000000 0.1057000000 0.1145000000  Biso 1.0 K 4 a
K2 1.0000000000 0.0000000000 0.5732000000 0.8371000000  Biso 1.0 K 4 a
S3 1.0000000000 0.0000000000 0.7941000000 0.1577000000  Biso 1.0 S 4 a
S4 1.0000000000 0.2268000000 0.8395000000 0.0000000000  Biso 1.0 S 8 b
