data_[Ca4Tl4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9530]
_cell_length_b [3.5867]
_cell_length_c [10.5516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5494]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaTlN]
_chemical_formula_sum '[Ca4 Tl4 N4]'
_cell_volume [262.6320]
_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  4  0.1487  0.0000  0.1307  1.0
  Tl  Tl1  4  0.1585  0.0000  0.6159  1.0
  N  N2  4  0.0730  0.5000  0.9637  1.0
]