data_[Ni18Sn4S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.7114]
_cell_length_b [3.7114]
_cell_length_c [25.1610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Ni9(SnS)2]
_chemical_formula_sum '[Ni18 Sn4 S4]'
_cell_volume [346.5827]
_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  4  0.0000  0.0000  0.4277  1.0
  Ni  Ni1  4  0.0000  0.5000  0.0000  1.0
  Ni  Ni2  4  0.0000  0.5000  0.1492  1.0
  Ni  Ni3  4  0.0000  0.5000  0.6505  1.0
  Ni  Ni4  2  0.0000  0.5000  0.2500  1.0
  Sn  Sn5  4  0.0000  0.0000  0.0748  1.0
  S  S6  4  0.0000  0.0000  0.3006  1.0
]