data_[Ni2P2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2990]
_cell_length_b [7.0777]
_cell_length_c [8.3047]
_cell_angle_alpha [83.5147]
_cell_angle_beta [82.4619]
_cell_angle_gamma [76.4150]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiPS4]
_chemical_formula_sum '[Ni2 P2 S8]'
_cell_volume [355.4799]
_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  0.0000  0.0000  0.0000  1.0
  Ni  Ni1  1  0.5000  0.5000  0.5000  1.0
  P  P2  2  0.2565  0.7455  0.7549  1.0
  S  S3  2  0.0270  0.0028  0.7344  1.0
  S  S4  2  0.1901  0.5150  0.6590  1.0
  S  S5  2  0.2521  0.7264  0.0023  1.0
  S  S6  2  0.4449  0.2589  0.3786  1.0
]