data_[Ba4Th8Ni4N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Th  1.3000  1.8000  1.0800
  Ni  1.9100  1.3500  0.7400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7331]
_cell_length_b [12.1789]
_cell_length_c [12.2498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaTh2NiN4]
_chemical_formula_sum '[Ba4 Th8 Ni4 N16]'
_cell_volume [556.9396]
_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  0.1063  0.7500  1
  Th  Th1  8  0.0000  0.3655  0.5548  1
  Ni  Ni2  4  0.0000  0.1802  0.2500  1
  N  N3  8  0.0000  0.2536  0.1061  1
  N  N4  4  0.0000  0.0000  0.0000  1
  N  N5  4  0.0000  0.3780  0.7500  1
]