data_[Ca6Nd6Ge8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Nd  1.1400  1.8500  1.2765
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.4381]
_cell_length_b [10.9712]
_cell_length_c [11.0400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ca3Nd3Ge4]
_chemical_formula_sum '[Ca6 Nd6 Ge8]'
_cell_volume [537.5469]
_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
[
  Ca  Ca0  4  0.0000  0.2476  0.2493  1
  Ca  Ca1  2  0.5000  0.0000  0.1755  1
  Nd  Nd2  4  0.5000  0.1761  0.5003  1
  Nd  Nd3  2  0.5000  0.0000  0.8255  1
  Ge  Ge4  4  0.0000  0.1184  0.9971  1
  Ge  Ge5  2  0.0000  0.0000  0.3863  1
  Ge  Ge6  2  0.0000  0.0000  0.6192  1
]