data_[Np1Ni1Se1O1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Np  1.3600  1.7500  1.0000
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.4213]
_cell_length_b [3.4213]
_cell_length_c [5.8587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [NpNiSeO]
_chemical_formula_sum '[Np1 Ni1 Se1 O1]'
_cell_volume [68.5794]
_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
[
  Np  Np0  1  0.0000  0.0000  0.6545  1
  Ni  Ni1  1  0.5000  0.5000  0.0453  1
  Se  Se2  1  0.0000  0.0000  0.1493  1
  O  O3  1  0.5000  0.5000  0.6508  1
]