# generated using pymatgen
data_NiS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.54537888
_cell_length_b   9.54537888
_cell_length_c   3.12533828
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiS
_chemical_formula_sum   'Ni9 S9'
_cell_volume   246.61188663
_cell_formula_units_Z   9
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  0.24549100  0.75450900  0.14603600  1
  Ni  Ni1  1  0.17568400  0.08784200  0.47936900  1
  Ni  Ni2  1  0.24549100  0.49098300  0.14603600  1
  Ni  Ni3  1  0.91215800  0.08784200  0.47936900  1
  Ni  Ni4  1  0.84235000  0.42117500  0.81270200  1
  Ni  Ni5  1  0.91215800  0.82431600  0.47936900  1
  Ni  Ni6  1  0.57882500  0.42117500  0.81270200  1
  Ni  Ni7  1  0.50901700  0.75450900  0.14603600  1
  Ni  Ni8  1  0.57882500  0.15765000  0.81270200  1
  S  S9  1  0.44237600  0.22118800  0.33415000  1
  S  S10  1  0.44547900  0.55452100  0.66748400  1
  S  S11  1  0.44547900  0.89095800  0.66748400  1
  S  S12  1  0.10904200  0.55452100  0.66748400  1
  S  S13  1  0.11214600  0.88785400  0.00081700  1
  S  S14  1  0.11214600  0.22429100  0.00081700  1
  S  S15  1  0.77570900  0.88785400  0.00081700  1
  S  S16  1  0.77881200  0.22118800  0.33415000  1
  S  S17  1  0.77881200  0.55762400  0.33415000  1
