# generated using pymatgen
data_MnS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.58232178
_cell_length_b   9.58232178
_cell_length_c   9.58232178
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnS2
_chemical_formula_sum   'Mn16 S32'
_cell_volume   879.85732077
_cell_formula_units_Z   16
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mn  Mn0  1  0.87500000  0.37500000  0.12500000  1
  Mn  Mn1  1  0.37500000  0.12500000  0.87500000  1
  Mn  Mn2  1  0.12500000  0.87500000  0.37500000  1
  Mn  Mn3  1  0.62500000  0.12500000  0.12500000  1
  Mn  Mn4  1  0.87500000  0.87500000  0.62500000  1
  Mn  Mn5  1  0.37500000  0.62500000  0.37500000  1
  Mn  Mn6  1  0.12500000  0.37500000  0.87500000  1
  Mn  Mn7  1  0.62500000  0.62500000  0.62500000  1
  Mn  Mn8  1  0.37500000  0.37500000  0.62500000  1
  Mn  Mn9  1  0.87500000  0.12500000  0.37500000  1
  Mn  Mn10  1  0.62500000  0.87500000  0.87500000  1
  Mn  Mn11  1  0.12500000  0.12500000  0.62500000  1
  Mn  Mn12  1  0.37500000  0.87500000  0.12500000  1
  Mn  Mn13  1  0.87500000  0.62500000  0.87500000  1
  Mn  Mn14  1  0.62500000  0.37500000  0.37500000  1
  Mn  Mn15  1  0.12500000  0.62500000  0.12500000  1
  S  S16  1  0.36923500  0.86923500  0.36923500  1
  S  S17  1  0.38076500  0.11923500  0.11923500  1
  S  S18  1  0.61923500  0.11923500  0.88076500  1
  S  S19  1  0.61923500  0.88076500  0.11923500  1
  S  S20  1  0.88076500  0.38076500  0.88076500  1
  S  S21  1  0.86923500  0.13076500  0.13076500  1
  S  S22  1  0.63076500  0.36923500  0.13076500  1
  S  S23  1  0.63076500  0.13076500  0.36923500  1
  S  S24  1  0.36923500  0.36923500  0.86923500  1
  S  S25  1  0.38076500  0.61923500  0.61923500  1
  S  S26  1  0.61923500  0.61923500  0.38076500  1
  S  S27  1  0.61923500  0.38076500  0.61923500  1
  S  S28  1  0.88076500  0.88076500  0.38076500  1
  S  S29  1  0.86923500  0.63076500  0.63076500  1
  S  S30  1  0.63076500  0.86923500  0.63076500  1
  S  S31  1  0.63076500  0.63076500  0.86923500  1
  S  S32  1  0.86923500  0.86923500  0.86923500  1
  S  S33  1  0.88076500  0.11923500  0.61923500  1
  S  S34  1  0.11923500  0.11923500  0.38076500  1
  S  S35  1  0.11923500  0.88076500  0.61923500  1
  S  S36  1  0.38076500  0.38076500  0.38076500  1
  S  S37  1  0.36923500  0.13076500  0.63076500  1
  S  S38  1  0.13076500  0.36923500  0.63076500  1
  S  S39  1  0.13076500  0.13076500  0.86923500  1
  S  S40  1  0.86923500  0.36923500  0.36923500  1
  S  S41  1  0.88076500  0.61923500  0.11923500  1
  S  S42  1  0.11923500  0.61923500  0.88076500  1
  S  S43  1  0.11923500  0.38076500  0.11923500  1
  S  S44  1  0.38076500  0.88076500  0.88076500  1
  S  S45  1  0.36923500  0.63076500  0.13076500  1
  S  S46  1  0.13076500  0.86923500  0.13076500  1
  S  S47  1  0.13076500  0.63076500  0.36923500  1
