data_[Ca4Cd4Ni4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cd  1.6900  1.5500  1.0900
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.5675]
_cell_length_b [4.1129]
_cell_length_c [5.2875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6417]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaCdNi]
_chemical_formula_sum '[Ca4 Cd4 Ni4]'
_cell_volume [266.6765]
_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  4  0.1310  0.0000  0.3118  1.0
  Cd  Cd1  4  0.0860  0.5000  0.7683  1.0
  Ni  Ni2  4  0.2254  0.0000  0.8864  1.0
]