data_[Ni4Sb4S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [5.9805]
_cell_length_b [5.9438]
_cell_length_c [6.0033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [NiSbS]
_chemical_formula_sum '[Ni4 Sb4 S4]'
_cell_volume [213.3986]
_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  4  0.0193  0.2211  0.5006  1.0
  Sb  Sb1  4  0.1249  0.6291  0.6224  1.0
  S  S2  4  0.1215  0.1239  0.8748  1.0
]