data_[Ni8Se12S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.6562]
_cell_length_b [3.5477]
_cell_length_c [11.5774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1962]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ni2Se3S]
_chemical_formula_sum '[Ni8 Se12 S4]'
_cell_volume [429.5846]
_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  0.1200  0.0000  0.8720  1
  Ni  Ni1  4  0.1245  0.5000  0.3708  1
  Se  Se2  4  0.1086  0.0000  0.2252  1
  Se  Se3  4  0.1455  0.0000  0.5182  1
  Se  Se4  4  0.1496  0.5000  0.0241  1
  S  S5  4  0.0923  0.5000  0.7363  1
]