data_[Nd2U2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  U  1.3800  1.7500  0.9913
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.6705]
_cell_length_b [4.2344]
_cell_length_c [7.3102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NdUSe4]
_chemical_formula_sum '[Nd2 U2 Se8]'
_cell_volume [413.5361]
_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  2  0.0000  0.0000  0.0000  1
  U  U1  2  0.0000  0.5000  0.5000  1
  Se  Se2  4  0.1117  0.0000  0.3984  1
  Se  Se3  4  0.1138  0.5000  0.8545  1
]