data_[Nd4Ni2Ge12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ni  1.9100  1.3500  0.7400
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.1259]
_cell_length_b [4.0752]
_cell_length_c [21.8921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Nd2NiGe6]
_chemical_formula_sum '[Nd4 Ni2 Ge12]'
_cell_volume [368.0957]
_cell_formula_units_Z [2]
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
[
  Nd  Nd0  2  0.5000  0.0000  0.1131  1.0
  Nd  Nd1  2  0.5000  0.0000  0.7786  1.0
  Ni  Ni2  2  0.0000  0.0000  0.5535  1.0
  Ge  Ge3  2  0.0000  0.0000  0.2314  1.0
  Ge  Ge4  2  0.0000  0.0000  0.6606  1.0
  Ge  Ge5  2  0.0000  0.0000  0.8847  1.0
  Ge  Ge6  2  0.0000  0.0000  0.9991  1.0
  Ge  Ge7  2  0.5000  0.0000  0.3862  1.0
  Ge  Ge8  2  0.5000  0.0000  0.4998  1.0
]