# generated using pymatgen
data_NiPS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81954920
_cell_length_b   10.08404284
_cell_length_c   6.89594751
_cell_angle_alpha   90.00000000
_cell_angle_beta   106.22097696
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPS3
_chemical_formula_sum   'Ni4 P4 S12'
_cell_volume   388.57586318
_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  0.00000000  0.66686800  0.00000000  1
  Ni  Ni1  1  0.50000000  0.83313200  0.00000000  1
  Ni  Ni2  1  0.50000000  0.16686800  0.00000000  1
  Ni  Ni3  1  0.00000000  0.33313200  0.00000000  1
  P  P4  1  0.44478600  0.50000000  0.83511900  1
  P  P5  1  0.05521400  0.00000000  0.16488100  1
  P  P6  1  0.94478600  0.00000000  0.83511900  1
  P  P7  1  0.55521400  0.50000000  0.16488100  1
  S  S8  1  0.25083000  0.67287800  0.77076900  1
  S  S9  1  0.74917000  0.67287800  0.22923100  1
  S  S10  1  0.73047900  0.00000000  0.22934600  1
  S  S11  1  0.76952100  0.50000000  0.77065400  1
  S  S12  1  0.75083000  0.82712200  0.77076900  1
  S  S13  1  0.24917000  0.82712200  0.22923100  1
  S  S14  1  0.75083000  0.17287800  0.77076900  1
  S  S15  1  0.24917000  0.17287800  0.22923100  1
  S  S16  1  0.23047900  0.50000000  0.22934600  1
  S  S17  1  0.26952100  0.00000000  0.77065400  1
  S  S18  1  0.25083000  0.32712200  0.77076900  1
  S  S19  1  0.74917000  0.32712200  0.22923100  1
