data_[Mn8Ni4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.3262]
_cell_length_b [11.1938]
_cell_length_c [11.6634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Mn2NiS4]
_chemical_formula_sum '[Mn8 Ni4 S16]'
_cell_volume [434.2535]
_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
[
  Mn  Mn0  8  0.0000  0.1333  0.0729  1
  Ni  Ni1  4  0.0000  0.3836  0.2500  1
  S  S2  8  0.0000  0.2206  0.6171  1
  S  S3  4  0.0000  0.0281  0.2500  1
  S  S4  4  0.0000  0.5000  0.0000  1
]