data_[Ca2Nd4Ni4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Nd  1.1400  1.8500  1.2765
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.1230]
_cell_length_b [3.9399]
_cell_length_c [5.4759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1589]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca(NdNi)2]
_chemical_formula_sum '[Ca2 Nd4 Ni4]'
_cell_volume [255.6828]
_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  0.0000  1
  Nd  Nd1  4  0.1461  0.5000  0.5782  1
  Ni  Ni2  4  0.2273  0.5000  0.1170  1
]