data_[Ba8Co2Ni6S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [Amm2]
_cell_length_a [4.4392]
_cell_length_b [8.8464]
_cell_length_c [18.0223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ba4CoNi3S8]
_chemical_formula_sum '[Ba8 Co2 Ni6 S16]'
_cell_volume [707.7535]
_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
[
  Ba  Ba0  4  0.5000  0.2478  0.7243  1.0
  Ba  Ba1  2  0.0000  0.0000  0.0250  1.0
  Ba  Ba2  2  0.0000  0.0000  0.5265  1.0
  Co  Co3  2  0.0000  0.0000  0.3319  1.0
  Ni  Ni4  4  0.5000  0.2490  0.4176  1.0
  Ni  Ni5  2  0.0000  0.0000  0.8317  1.0
  S  S6  4  0.0000  0.2436  0.3756  1.0
  S  S7  4  0.5000  0.2496  0.0467  1.0
  S  S8  2  0.0000  0.0000  0.2057  1.0
  S  S9  2  0.0000  0.0000  0.7034  1.0
  S  S10  2  0.5000  0.0000  0.3734  1.0
  S  S11  2  0.5000  0.0000  0.8741  1.0
]