data_mp-558544_MoS2-CONTCAR-105
_audit_creation_date              2019-06-12
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'R-3M'
_symmetry_Int_Tables_number       166
_symmetry_cell_setting            trigonal
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -y,x-y,z
  -x+y,-x,z
  y,x,-z
  x-y,-y,-z
  -x,-x+y,-z
  -x,-y,-z
  y,-x+y,-z
  x-y,x,-z
  -y,-x,z
  -x+y,y,z
  x,x-y,z
  x+2/3,y+1/3,z+1/3
  -y+2/3,x-y+1/3,z+1/3
  -x+y+2/3,-x+1/3,z+1/3
  y+2/3,x+1/3,-z+1/3
  x-y+2/3,-y+1/3,-z+1/3
  -x+2/3,-x+y+1/3,-z+1/3
  -x+2/3,-y+1/3,-z+1/3
  y+2/3,-x+y+1/3,-z+1/3
  x-y+2/3,x+1/3,-z+1/3
  -y+2/3,-x+1/3,z+1/3
  -x+y+2/3,y+1/3,z+1/3
  x+2/3,x-y+1/3,z+1/3
  x+1/3,y+2/3,z+2/3
  -y+1/3,x-y+2/3,z+2/3
  -x+y+1/3,-x+2/3,z+2/3
  y+1/3,x+2/3,-z+2/3
  x-y+1/3,-y+2/3,-z+2/3
  -x+1/3,-x+y+2/3,-z+2/3
  -x+1/3,-y+2/3,-z+2/3
  y+1/3,-x+y+2/3,-z+2/3
  x-y+1/3,x+2/3,-z+2/3
  -y+1/3,-x+2/3,z+2/3
  -x+y+1/3,y+2/3,z+2/3
  x+1/3,x-y+2/3,z+2/3
_cell_length_a                    3.2060
_cell_length_b                    3.2060
_cell_length_c                    19.7232
_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.0000
_cell_angle_gamma                 120.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
Mo1    Mo    0.33333   0.66667   0.66667   0.00000  Uiso   1.00
S1     S     0.00000   0.00000   0.25339   0.00000  Uiso   1.00
