data_[Ca4Ni34C4]
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 [9.4633]
_cell_length_b [8.4386]
_cell_length_c [6.4031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4028]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Ni17C2]
_chemical_formula_sum '[Ca4 Ni34 C4]'
_cell_volume [505.8449]
_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  0.1458  0.5000  0.3242  1
  Ni  Ni1  8  0.1034  0.2444  0.6564  1
  Ni  Ni2  8  0.1429  0.1444  0.2862  1
  Ni  Ni3  4  0.0000  0.2841  0.0000  1
  Ni  Ni4  4  0.0975  0.0000  0.9029  1
  Ni  Ni5  4  0.1540  0.5000  0.8645  1
  Ni  Ni6  4  0.2500  0.2500  0.0000  1
  Ni  Ni7  2  0.0000  0.0000  0.5000  1
  C  C8  4  0.2500  0.2500  0.5000  1
]