data_[Nd3Th3Ge6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Th  1.3000  1.8000  1.0800
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.2543]
_cell_length_b [4.2543]
_cell_length_c [22.0450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [NdThGe2]
_chemical_formula_sum '[Nd3 Th3 Ge6]'
_cell_volume [345.5360]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.5035  1
  Th  Th1  3  0.0000  0.0000  0.3298  1
  Ge  Ge2  3  0.0000  0.0000  0.7481  1
  Ge  Ge3  3  0.0000  0.0000  0.9186  1
]