# 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:  AB3C4_oP32_33_a_3a_4a-001 AsK3S4

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB3C4_oP32_33_a_3a_4a-001

# Last updated on 2024/08/01
data_As4K12S16
_pd_phase_name As4K12S16
_cell_length_a  9.1100000000
_cell_length_b  9.2800000000
_cell_length_c  10.5800000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pna2_{1}'
_symmetry_Int_Tables_Number  33
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z+1/2
  3  x+1/2,-y+1/2,z
  4  -x+1/2,y+1/2,z+1/2
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
As1 1.0000000000 0.2187000000 0.9807000000 0.2031000000  Biso 1.0 As 4 a
K2 1.0000000000 0.4418000000 0.7052000000 0.0015000000  Biso 1.0 K 4 a
K3 1.0000000000 0.4488000000 0.6967000000 0.4146000000  Biso 1.0 K 4 a
K4 1.0000000000 0.1422000000 0.4176000000 0.2246000000  Biso 1.0 K 4 a
S5 1.0000000000 0.1910000000 0.7506000000 0.2228000000  Biso 1.0 S 4 a
S6 1.0000000000 0.3424000000 0.0361000000 0.0415000000  Biso 1.0 S 4 a
S7 1.0000000000 0.0069000000 0.0876000000 0.2212000000  Biso 1.0 S 4 a
S8 1.0000000000 0.3355000000 0.0460000000 0.3761000000  Biso 1.0 S 4 a
