data_[Ba4Th8In4N16]
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
  In  1.7800  1.5500  0.9400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7680]
_cell_length_b [12.6601]
_cell_length_c [12.4989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaTh2InN4]
_chemical_formula_sum '[Ba4 Th8 In4 N16]'
_cell_volume [596.2316]
_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  0.0929  0.7500  1
  Th  Th1  8  0.0000  0.3709  0.5456  1
  In  In2  4  0.0000  0.1742  0.2500  1
  N  N3  8  0.0000  0.2629  0.1031  1
  N  N4  4  0.0000  0.0000  0.0000  1
  N  N5  4  0.0000  0.4195  0.7500  1
]