data_[Nd12Ge6Se2S4]
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
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.4397]
_cell_length_b [4.2293]
_cell_length_c [8.4678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6556]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6Ge3SeS2]
_chemical_formula_sum '[Nd12 Ge6 Se2 S4]'
_cell_volume [641.7180]
_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  4  0.0011  0.0000  0.2561  1.0
  Nd  Nd1  4  0.1672  0.5000  0.5827  1.0
  Nd  Nd2  4  0.1690  0.5000  0.0847  1.0
  Ge  Ge3  4  0.1658  0.0000  0.8320  1.0
  Ge  Ge4  2  0.0000  0.5000  0.5000  1.0
  Se  Se5  2  0.0000  0.5000  0.0000  1.0
  S  S6  4  0.1673  0.0000  0.3338  1.0
]