data_[Ca3Tl3N1]
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 [Pmm2]
_cell_length_a [3.4786]
_cell_length_b [10.9001]
_cell_length_c [17.7144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ca3Tl3N]
_chemical_formula_sum '[Ca3 Tl3 N1]'
_cell_volume [671.6846]
_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  2  0.0000  0.1411  0.4241  1
  Ca  Ca1  1  0.0000  0.5000  0.4948  1
  Tl  Tl2  2  0.5000  0.2875  0.5774  1
  Tl  Tl3  1  0.5000  0.0000  0.5760  1
  N  N4  1  0.5000  0.0000  0.4261  1
]