data_[Ni4Sn2S6]
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 [P-3m1]
_cell_length_a [6.8640]
_cell_length_b [6.8640]
_cell_length_c [5.0891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ni2SnS3]
_chemical_formula_sum '[Ni4 Sn2 S6]'
_cell_volume [207.6484]
_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  3  0.0000  0.5000  0.0000  1.0
  Ni  Ni1  1  0.0000  0.0000  0.0000  1.0
  Sn  Sn2  2  0.3333  0.6667  0.6199  1.0
  S  S3  6  0.1738  0.3477  0.2197  1.0
]