data_[Mg2Zn4Ni8S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Zn  1.6500  1.3500  0.8800
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [6.6239]
_cell_length_b [6.8166]
_cell_length_c [11.2492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [MgZn2(NiS2)4]
_chemical_formula_sum '[Mg2 Zn4 Ni8 S16]'
_cell_volume [507.9284]
_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
[
  Mg  Mg0  2  0.0000  0.0000  0.3829  1
  Zn  Zn1  2  0.0000  0.0000  0.6602  1
  Zn  Zn2  2  0.0000  0.5000  0.3410  1
  Ni  Ni3  4  0.0000  0.2495  0.9885  1
  Ni  Ni4  4  0.2381  0.5000  0.7114  1
  S  S5  4  0.0000  0.2226  0.2060  1
  S  S6  4  0.0000  0.2944  0.7681  1
  S  S7  4  0.2274  0.5000  0.0180  1
  S  S8  4  0.2299  0.0000  0.9838  1
]