data_[Nd18Se12O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [24.3454]
_cell_length_b [4.0486]
_cell_length_c [9.4295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd3(SeO)2]
_chemical_formula_sum '[Nd18 Se12 O12]'
_cell_volume [925.0281]
_cell_formula_units_Z [6]
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  0.0377  0.5000  0.6785  1
  Nd  Nd1  4  0.0944  0.0000  0.3607  1
  Nd  Nd2  4  0.1857  0.0000  0.9882  1
  Nd  Nd3  4  0.2206  0.5000  0.6519  1
  Nd  Nd4  2  0.0000  0.0000  0.0000  1
  Se  Se5  4  0.0890  0.5000  0.0195  1
  Se  Se6  4  0.1322  0.0000  0.6758  1
  Se  Se7  4  0.1894  0.5000  0.3246  1
  O  O8  4  0.0035  0.0000  0.2490  1
  O  O9  4  0.0537  0.5000  0.4368  1
  O  O10  4  0.2233  0.5000  0.9076  1
]