data_[In6Ni9S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.4323]
_cell_length_b [5.4323]
_cell_length_c [13.6066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [In2Ni3S2]
_chemical_formula_sum '[In6 Ni9 S6]'
_cell_volume [347.7312]
_cell_formula_units_Z [3]
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
[
  In  In0  3  -0.0000  -0.0000  0.5000  1.0
  In  In1  3  0.0000  0.0000  0.0000  1.0
  Ni  Ni2  9  0.0000  0.5000  0.5000  1.0
  S  S3  6  0.0000  0.0000  0.2768  1.0
]