data_[Ca8Si4Ni8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Si  1.9000  1.1000  0.5400
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.2267]
_cell_length_b [5.6011]
_cell_length_c [7.4432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0306]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca2SiNi2]
_chemical_formula_sum '[Ca8 Si4 Ni8]'
_cell_volume [377.5566]
_cell_formula_units_Z [4]
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  8  0.1528  0.1209  0.6525  1.0
  Si  Si1  4  0.0000  0.3973  0.2500  1.0
  Ni  Ni2  8  0.1190  0.3738  0.0027  1.0
]