# 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:  MoS2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB2_hP12_143_ad_bc2d-001

# Last updated on 2024/08/01

data_Mo4S8
_pd_phase_name Mo4S8
_cell_length_a  6.5200000000
_cell_length_b  6.5200000000
_cell_length_c  6.1400000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P3'
_symmetry_Int_Tables_Number  143
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
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
Mo1 1.0000000000 0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Mo 1 a
S3 1.0000000000 0.3333300000 0.6666700000 0.2500000000  Biso 1.0 S 1 b
S4 1.0000000000 0.6666700000 0.3333300000 0.7500000000  Biso 1.0 S 1 c
Mo2 1.0000000000 0.9346000000 0.3881000000 0.5000000000  Biso 1.0 Mo 3 d
S5 1.0000000000 0.3333000000 0.1667000000 0.2500000000  Biso 1.0 S 3 d
S6 1.0000000000 0.1667000000 0.3333000000 0.7500000000  Biso 1.0 S 3 d
