# 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_hR3_160_a_2a-001

# Last updated on 2024/08/01

data_Mo3S6
_pd_phase_name Mo3S6
_cell_length_a  3.1700000000
_cell_length_b  3.1700000000
_cell_length_c  18.3800000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'R3m'
_symmetry_Int_Tables_Number  160
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+2/3,y+1/3,z+1/3
  8  -y+2/3,x-y+1/3,z+1/3
  9  -x+y+2/3,-x+1/3,z+1/3
  10  -y+2/3,-x+1/3,z+1/3
  11  -x+y+2/3,y+1/3,z+1/3
  12  x+2/3,x-y+1/3,z+1/3
  13  x+1/3,y+2/3,z+2/3
  14  -y+1/3,x-y+2/3,z+2/3
  15  -x+y+1/3,-x+2/3,z+2/3
  16  -y+1/3,-x+2/3,z+2/3
  17  -x+y+1/3,y+2/3,z+2/3
  18  x+1/3,x-y+2/3,z+2/3
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 0.0000000000  Biso 1.0 Mo 3 a
S2 1.0000000000 -0.0000000000 -0.0000000000 0.2500000000  Biso 1.0 S 3 a
S3 1.0000000000 -0.0000000000 -0.0000000000 0.4166700000  Biso 1.0 S 3 a
