data_[Nd2H2Se1S1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  H  2.2000  0.2500  0.0000
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.9803]
_cell_length_b [3.9803]
_cell_length_c [7.7975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Nd2H2SeS]
_chemical_formula_sum '[Nd2 H2 Se1 S1]'
_cell_volume [106.9858]
_cell_formula_units_Z [1]
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  2  0.3333  0.6667  0.7409  1.0
  H  H1  2  0.3333  0.6667  0.2567  1.0
  Se  Se2  1  0.0000  0.0000  0.0000  1.0
  S  S3  1  0.0000  0.0000  0.5000  1.0
]