# generated using pymatgen
data_Ni3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08592709
_cell_length_b   5.08592709
_cell_length_c   4.01591721
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3S
_chemical_formula_sum   'Ni6 S2'
_cell_volume   89.96128345
_cell_formula_units_Z   2
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  0.16685800  0.33371600  0.25000000  1
  Ni  Ni1  1  0.66628400  0.83314200  0.25000000  1
  Ni  Ni2  1  0.16685800  0.83314200  0.25000000  1
  Ni  Ni3  1  0.83314200  0.66628400  0.75000000  1
  Ni  Ni4  1  0.33371600  0.16685800  0.75000000  1
  Ni  Ni5  1  0.83314200  0.16685800  0.75000000  1
  S  S6  1  0.33333300  0.66666700  0.75000000  1
  S  S7  1  0.66666700  0.33333300  0.25000000  1
