data_[Ca2Al6Ni2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.1275]
_cell_length_b [4.1275]
_cell_length_c [10.8333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [CaAl3Ni]
_chemical_formula_sum '[Ca2 Al6 Ni2]'
_cell_volume [184.5627]
_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  2  0.0000  0.0000  0.9867  1.0
  Al  Al1  4  0.0000  0.5000  0.2501  1.0
  Al  Al2  2  0.0000  0.0000  0.5860  1.0
  Ni  Ni3  2  0.0000  0.0000  0.3660  1.0
]