# 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:  beta-Li3PS4

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A4BC4_oP36_62_acd_c_2cd-001 

# Last updated on 2025/07/15

data_beta-Li3PS4
_pd_phase_name beta-Li3PS4
_cell_length_a  12.8190000000
_cell_length_b  8.2195000000
_cell_length_c  6.1236000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pnma'
_symmetry_Int_Tables_Number  62
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z+1/2
  3  -x,y+1/2,-z
  4  x+1/2,-y+1/2,-z+1/2
  5  -x,-y,-z
  6  x+1/2,y,-z+1/2
  7  x,-y+1/2,z
  8  -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
Li1 0.7000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Li 4 a
Li2 0.3000000000 0.9990000000 0.2500000000 0.3890000000  Biso 1.0 Li 4 c
P3  1.0000000000 0.0872000000 0.2500000000 0.6719000000  Biso 1.0 P  4 c
S4  1.0000000000 0.9346000000 0.2500000000 0.7574000000  Biso 1.0 S  4 c
S5  1.0000000000 0.1068000000 0.2500000000 0.3366000000  Biso 1.0 S  4 c
Li6 1.0000000000 0.3562000000 0.0130000000 0.9390000000  Biso 1.0 Li 8 d
S7  1.0000000000 0.1551000000 0.0458000000 0.7852000000  Biso 1.0 S  8 d
