data_[Ca16Pd4N4]
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 [C2/c]
_cell_length_a [8.5110]
_cell_length_b [14.2377]
_cell_length_c [6.3386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.6040]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca4PdN]
_chemical_formula_sum '[Ca16 Pd4 N4]'
_cell_volume [616.6108]
_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  8  0.1388  0.1962  0.6483  1.0
  Ca  Ca1  8  0.2354  0.0367  0.2067  1.0
  Pd  Pd2  4  0.0000  0.3669  0.2500  1.0
  N  N3  4  0.0000  0.0724  0.7500  1.0
]