data_[Nd4Ge4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ge  2.0100  1.2500  0.7700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7636]
_cell_length_b [7.5291]
_cell_length_c [11.1602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdGeS3]
_chemical_formula_sum '[Nd4 Ge4 S12]'
_cell_volume [470.2539]
_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
[
  Nd  Nd0  4  0.2869  0.6264  0.2473  1
  Ge  Ge1  4  0.3461  0.1048  0.4281  1
  S  S2  4  0.0720  0.5245  0.7218  1
  S  S3  4  0.2114  0.1893  0.5611  1
  S  S4  4  0.4286  0.6755  0.5712  1
]