data_[Ca1Ti2Pb1N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ti  1.5400  1.4000  0.8517
  Pb  2.3300  1.8000  1.1225
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.8423]
_cell_length_b [3.8423]
_cell_length_c [7.5434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [CaTi2PbN4]
_chemical_formula_sum '[Ca1 Ti2 Pb1 N4]'
_cell_volume [111.3652]
_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  0.0000  0.0000  0.1529  1
  Ti  Ti1  1  0.0000  0.0000  0.5897  1
  Ti  Ti2  1  0.5000  0.5000  0.4123  1
  Pb  Pb3  1  0.5000  0.5000  0.8546  1
  N  N4  2  0.0000  0.5000  0.4935  1
  N  N5  1  0.0000  0.0000  0.8394  1
  N  N6  1  0.5000  0.5000  0.1640  1
]