data_[Ca16Pd2N4]
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/m]
_cell_length_a [13.7126]
_cell_length_b [8.0559]
_cell_length_c [6.7324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0194]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca8PdN2]
_chemical_formula_sum '[Ca16 Pd2 N4]'
_cell_volume [739.6101]
_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  8  0.1039  0.2133  0.7486  1
  Ca  Ca1  4  0.1606  0.5000  0.2370  1
  Ca  Ca2  4  0.1692  0.0000  0.2995  1
  Pd  Pd3  2  0.0000  0.0000  0.0000  1
  N  N4  4  0.1862  0.0000  0.6310  1
]