data_[Ca6Ni2C8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [16.7598]
_cell_length_b [3.6943]
_cell_length_c [4.0267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9587]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3NiC4]
_chemical_formula_sum '[Ca6 Ni2 C8]'
_cell_volume [248.3834]
_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
[
  Ca  Ca0  4  0.1789  0.5000  0.2308  1.0
  Ca  Ca1  2  0.0000  0.5000  0.5000  1.0
  Ni  Ni2  2  0.0000  0.0000  0.0000  1.0
  C  C3  4  0.0984  0.0000  0.8383  1.0
  C  C4  4  0.1717  0.0000  0.7495  1.0
]