data_[Ba12Te4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Te  2.1000  1.4000  1.2933
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.4993]
_cell_length_b [26.8693]
_cell_length_c [5.2377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba3TeN]
_chemical_formula_sum '[Ba12 Te4 N4]'
_cell_volume [773.9419]
_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
[
  Ba  Ba0  4  0.0000  0.0656  0.2500  1
  Ba  Ba1  4  0.0000  0.1877  0.7500  1
  Ba  Ba2  4  0.0000  0.4198  0.2500  1
  Te  Te3  4  0.0000  0.3273  0.7500  1
  N  N4  4  0.0000  0.0946  0.7500  1
]