data_[Ca2Cd4Ni2]
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 [5.7030]
_cell_length_b [10.4147]
_cell_length_c [3.2228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0435]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaCd2Ni]
_chemical_formula_sum '[Ca2 Cd4 Ni2]'
_cell_volume [171.9802]
_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  0.5000  1
  Cd  Cd1  4  0.2500  0.2500  0.0000  1
  Ni  Ni2  2  0.0000  0.5000  0.5000  1
]