# generated using pymatgen
data_NiPS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82140587
_cell_length_b   5.82140587
_cell_length_c   6.89594738
_cell_angle_alpha   81.97374968
_cell_angle_beta   81.97374968
_cell_angle_gamma   120.02109060
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPS3
_chemical_formula_sum   'Ni2 P2 S6'
_cell_volume   194.28794120
_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  0.66686800  0.33313200  0.00000000  1.0
  Ni  Ni1  1  0.33313200  0.66686800  0.00000000  1.0
  P  P2  1  0.94478600  0.94478600  0.16488100  1.0
  P  P3  1  0.05521400  0.05521400  0.83511900  1.0
  S  S4  1  0.92370900  0.57795200  0.22923100  1.0
  S  S5  1  0.42204800  0.07629100  0.77076900  1.0
  S  S6  1  0.73047900  0.73047900  0.77065400  1.0
  S  S7  1  0.26952100  0.26952100  0.22934600  1.0
  S  S8  1  0.57795200  0.92370900  0.22923100  1.0
  S  S9  1  0.07629100  0.42204800  0.77076900  1.0