data_[In16Ge40N64]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Ge  2.0100  1.2500  0.7700
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.4254]
_cell_length_b [14.3772]
_cell_length_c [11.4049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [In2Ge5N8]
_chemical_formula_sum '[In16 Ge40 N64]'
_cell_volume [1709.4542]
_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
[
  In  In0  8  0.0654  0.5572  0.9067  1
  In  In1  8  0.1302  0.5089  0.5913  1
  Ge  Ge2  8  0.0083  0.6657  0.2509  1
  Ge  Ge3  8  0.0139  0.2150  0.9813  1
  Ge  Ge4  8  0.1435  0.0340  0.8215  1
  Ge  Ge5  8  0.2449  0.2175  0.6627  1
  Ge  Ge6  8  0.2486  0.1644  0.3970  1
  N  N7  8  0.0053  0.5361  0.2581  1
  N  N8  8  0.0504  0.0923  0.9441  1
  N  N9  8  0.0858  0.7130  0.3844  1
  N  N10  8  0.0904  0.7319  0.1328  1
  N  N11  8  0.1622  0.2206  0.5175  1
  N  N12  8  0.1661  0.1953  0.2575  1
  N  N13  8  0.2430  0.5952  0.7206  1
  N  N14  8  0.2443  0.5379  0.4242  1
]