# 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:  K3Na(SO4)2 aphthitalite / glaserite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3BC8D2_hP14_164_ad_b_di_d-001

# Last updated on 2024/08/01

data_K3NaO8S2
_pd_phase_name K3NaO8S2
_cell_length_a  5.6801000000
_cell_length_b  5.6801000000
_cell_length_c  7.3090000000
_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
K1  1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 K  1 a
Na3 1.0000000000 0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Na 1 b
K2  1.0000000000 0.3333333333 0.6666666667 0.3169000000  Biso 1.0 K  2 d
O4  1.0000000000 0.3333333333 0.6666666667 0.9684000000  Biso 1.0 O  2 d
S6  1.0000000000 0.3333333333 0.6666666667 0.7662000000  Biso 1.0 S  2 d
O5  1.0000000000 0.8073000000 0.1927000000 0.3018000000  Biso 1.0 O  6 i
