# 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:  ABC4_oP12_16_ae_bd_2u-001 AlPS4

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC4_oP12_16_ae_bd_2u-001

# Last updated on 2024/08/01
data_Al2P2S8
_pd_phase_name Al2P2S8
_cell_length_a  9.0500000000
_cell_length_b  5.6100000000
_cell_length_c  5.6700000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P222'
_symmetry_Int_Tables_Number  16
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -x,y,-z
  4  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
Al1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Al 1 a
P3 1.0000000000 0.5000000000 0.0000000000 0.0000000000  Biso 1.0 P 1 b
P4 1.0000000000 0.0000000000 0.0000000000 0.5000000000  Biso 1.0 P 1 d
Al2 1.0000000000 0.5000000000 0.5000000000 0.0000000000  Biso 1.0 Al 1 e
S5 1.0000000000 0.1250000000 0.2000000000 0.2600000000  Biso 1.0 S 4 u
S6 1.0000000000 0.6300000000 0.7400000000 0.8000000000  Biso 1.0 S 4 u
