data_[Th16Mn16N40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Mn  1.5500  1.4000  0.6483
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [7.6760]
_cell_length_b [7.8866]
_cell_length_c [15.6474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Th2Mn2N5]
_chemical_formula_sum '[Th16 Mn16 N40]'
_cell_volume [947.2539]
_cell_formula_units_Z [8]
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
[
  Th  Th0  16  0.0000  0.2363  0.3586  1
  Mn  Mn1  8  0.1806  0.0000  0.0000  1
  Mn  Mn2  8  0.2500  0.0000  0.2500  1
  N  N3  16  0.2173  0.0000  0.3939  1
  N  N4  8  0.0000  0.0000  0.2377  1
  N  N5  8  0.0000  0.1643  0.0000  1
  N  N6  8  0.2500  0.2500  0.2500  1
]