data_[Sc12Ge4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ge  2.0100  1.2500  0.7700
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4077]
_cell_length_b [4.3648]
_cell_length_c [7.9842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc3GeN]
_chemical_formula_sum '[Sc12 Ge4 N4]'
_cell_volume [350.0041]
_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
[
  Sc  Sc0  4  0.0820  0.0000  0.1824  1
  Sc  Sc1  4  0.1482  0.5000  0.9343  1
  Sc  Sc2  4  0.1510  0.0000  0.6366  1
  Ge  Ge3  4  0.0733  0.5000  0.3813  1
  N  N4  4  0.1346  0.0000  0.9283  1
]