data_[Ca1La2Nd1Ru1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  Nd  1.1400  1.8500  1.2765
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.5931]
_cell_length_b [5.5931]
_cell_length_c [5.7386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaLa2NdRu]
_chemical_formula_sum '[Ca1 La2 Nd1 Ru1]'
_cell_volume [179.5195]
_cell_formula_units_Z [1]
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  1  0.5000  0.5000  0.5000  1.0
  La  La1  2  0.0000  0.5000  0.0000  1.0
  Nd  Nd2  1  0.0000  0.0000  0.5000  1.0
  Ru  Ru3  1  0.0000  0.0000  0.0000  1.0
]