# generated using pymatgen
data_NiSeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78935607
_cell_length_b   5.78935607
_cell_length_c   5.78935607
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiSeS
_chemical_formula_sum   'Ni4 Se4 S4'
_cell_volume   194.03978468
_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
  Ni  Ni0  1  0.51049700  0.48950300  0.98950300  1
  Ni  Ni1  1  0.48950300  0.98950300  0.51049700  1
  Ni  Ni2  1  0.98950300  0.51049700  0.48950300  1
  Ni  Ni3  1  0.01049700  0.01049700  0.01049700  1
  Se  Se4  1  0.88201200  0.11798800  0.61798800  1
  Se  Se5  1  0.11798800  0.61798800  0.88201200  1
  Se  Se6  1  0.61798800  0.88201200  0.11798800  1
  Se  Se7  1  0.38201200  0.38201200  0.38201200  1
  S  S8  1  0.11317200  0.88682800  0.38682800  1
  S  S9  1  0.88682800  0.38682800  0.11317200  1
  S  S10  1  0.38682800  0.11317200  0.88682800  1
  S  S11  1  0.61317200  0.61317200  0.61317200  1
