# 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:  delta-Li3PS4

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3BC4_tP16_114_ad_b_e-001 

# Last updated on 2025/07/15

data_delta-Li3PS4
_pd_phase_name delta-Li3PS4
_cell_length_a  5.8070000000
_cell_length_b  5.8070000000
_cell_length_c  6.8920000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P-42_{1}c'
_symmetry_Int_Tables_Number  114
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  y,-x,-z
  4  -y,x,-z
  5  -x+1/2,y+1/2,-z+1/2
  6  x+1/2,-y+1/2,-z+1/2
  7  -y+1/2,-x+1/2,z+1/2
  8  y+1/2,x+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 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Li 2 a
P2  1.0000000000 0.0000000000 0.0000000000 0.5000000000  Biso 1.0 P  2 b
Li3 1.0000000000 0.0000000000 0.5000000000 0.0943000000  Biso 1.0 Li 4 d
S4  1.0000000000 0.1756000000 0.2373000000 0.3404000000  Biso 1.0 S  8 e
