data_[Ba8Ni6C10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ni  1.9100  1.3500  0.7400
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.8555]
_cell_length_b [4.0526]
_cell_length_c [10.6722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2085]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba4Ni3C5]
_chemical_formula_sum '[Ba8 Ni6 C10]'
_cell_volume [489.8015]
_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  0.0980  0.0000  0.3940  1.0
  Ba  Ba1  4  0.2489  0.5000  0.1549  1.0
  Ni  Ni2  4  0.0349  0.5000  0.8449  1.0
  Ni  Ni3  2  0.0000  0.0000  0.0000  1.0
  C  C4  4  0.0929  0.5000  0.7020  1.0
  C  C5  4  0.1531  0.5000  0.6193  1.0
  C  C6  2  0.0000  0.5000  0.0000  1.0
]