data_[Ca1Pd1N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pd  2.2000  1.4000  0.8462
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.6673]
_cell_length_b [3.3864]
_cell_length_c [17.1793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CaPdN2]
_chemical_formula_sum '[Ca1 Pd1 N2]'
_cell_volume [329.6934]
_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  0.3740  0.5000  0.4940  1
  Pd  Pd1  1  0.9984  0.0000  0.4393  1
  N  N2  1  0.6341  0.0000  0.5662  1
  N  N3  1  0.7035  0.0000  0.5005  1
]