data_[Ca16Tc16N48]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tc  1.9000  1.3500  0.7417
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.3337]
_cell_length_b [10.3337]
_cell_length_c [10.3337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CaTcN3]
_chemical_formula_sum '[Ca16 Tc16 N48]'
_cell_volume [1103.4865]
_cell_formula_units_Z [16]
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  16  0.1250  0.1250  0.6250  1
  Tc  Tc1  16  0.1250  0.1250  0.1250  1
  N  N2  48  0.0000  0.0000  0.1953  1
]