data_[Co6Ni12S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Co  1.8800  1.3500  0.7683
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [7.0117]
_cell_length_b [7.0200]
_cell_length_c [9.9326]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Co3(Ni3S4)2]
_chemical_formula_sum '[Co6 Ni12 S16]'
_cell_volume [488.9024]
_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
[
  Co  Co0  4  0.2499  0.0000  0.8745  1.0
  Co  Co1  2  0.0000  0.0000  0.4970  1.0
  Ni  Ni2  4  0.0000  0.2515  0.8745  1.0
  Ni  Ni3  4  0.0000  0.2544  0.1269  1.0
  Ni  Ni4  4  0.2484  0.5000  0.6262  1.0
  S  S5  8  0.2352  0.2403  0.4979  1.0
  S  S6  2  0.0000  0.0000  0.2631  1.0
  S  S7  2  0.0000  0.0000  0.7387  1.0
  S  S8  2  0.0000  0.5000  0.2550  1.0
  S  S9  2  0.0000  0.5000  0.7504  1.0
]