# generated using pymatgen
data_Mn2SeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44295782
_cell_length_b   3.44295782
_cell_length_c   16.52826973
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2SeS
_chemical_formula_sum   'Mn6 Se3 S3'
_cell_volume   169.67639468
_cell_formula_units_Z   3
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  0.00000000  0.00000000  0.22189300  1
  Mn  Mn1  1  0.66666700  0.33333300  0.11144100  1
  Mn  Mn2  1  0.66666700  0.33333300  0.55522600  1
  Mn  Mn3  1  0.33333300  0.66666700  0.44477400  1
  Mn  Mn4  1  0.33333300  0.66666700  0.88855900  1
  Mn  Mn5  1  0.00000000  0.00000000  0.77810700  1
  Se  Se6  1  0.00000000  0.00000000  0.00000000  1
  Se  Se7  1  0.66666700  0.33333300  0.33333300  1
  Se  Se8  1  0.33333300  0.66666700  0.66666700  1
  S  S9  1  0.33333300  0.66666700  0.16666700  1
  S  S10  1  0.00000000  0.00000000  0.50000000  1
  S  S11  1  0.66666700  0.33333300  0.83333300  1
