data_[Np6Ti6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Np  1.3600  1.7500  1.0000
  Ti  1.5400  1.4000  0.8517
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [4.6364]
_cell_length_b [8.6506]
_cell_length_c [5.2551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [NpTi]
_chemical_formula_sum '[Np6 Ti6]'
_cell_volume [210.7711]
_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
[
  Np  Np0  2  0.0000  0.4590  0.6150  1
  Np  Np1  2  0.5000  0.0702  0.7756  1
  Np  Np2  2  0.5000  0.3568  0.7720  1
  Ti  Ti3  2  0.0000  0.1170  0.5147  1
  Ti  Ti4  2  0.0000  0.2138  0.0287  1
  Ti  Ti5  2  0.5000  0.2911  0.2954  1
]