# generated using pymatgen
data_MnS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43956970
_cell_length_b   5.43956970
_cell_length_c   9.52835818
_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   'Mn4 S8'
_cell_volume   281.93381383
_cell_formula_units_Z   4
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  0.50000000  0.00000000  0.75000000  1
  Mn  Mn1  1  0.00000000  0.00000000  0.00000000  1
  Mn  Mn2  1  0.00000000  0.50000000  0.25000000  1
  Mn  Mn3  1  0.50000000  0.50000000  0.50000000  1
  S  S4  1  0.30386200  0.25000000  0.62500000  1
  S  S5  1  0.75000000  0.19613800  0.87500000  1
  S  S6  1  0.69613800  0.75000000  0.62500000  1
  S  S7  1  0.25000000  0.80386200  0.87500000  1
  S  S8  1  0.80386200  0.75000000  0.12500000  1
  S  S9  1  0.25000000  0.69613800  0.37500000  1
  S  S10  1  0.19613800  0.25000000  0.12500000  1
  S  S11  1  0.75000000  0.30386200  0.37500000  1
