data_[Nd12Si4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Si  1.9000  1.1000  0.5400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.4888]
_cell_length_b [14.2471]
_cell_length_c [6.9742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Nd3SiSe6]
_chemical_formula_sum '[Nd12 Si4 Se24]'
_cell_volume [1141.5396]
_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  8  0.1818  0.0970  0.0159  1.0
  Nd  Nd1  4  0.0000  0.4028  0.1123  1.0
  Si  Si2  4  0.0000  0.2008  0.4708  1.0
  Se  Se3  8  0.1617  0.4674  0.8134  1.0
  Se  Se4  8  0.1635  0.2634  0.3078  1.0
  Se  Se5  4  0.0000  0.0431  0.3411  1.0
  Se  Se6  4  0.0000  0.2155  0.8161  1.0
]