data_HfNp3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   133.28
_cell_angle_beta   133.28
_cell_angle_gamma   68.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNp3
_chemical_formula_sum   'Hf1 Np3'
_cell_volume   87.08
_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
  Hf  Hf0  1  0.0  0.0  0.0  1.0
  Np  Np1  1  0.0  0.18  0.28  1.0
  Np  Np2  1  0.18  0.0  0.28  1.0
  Np  Np3  1  0.0  0.0  0.56  1.0

data_HfNp3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   124.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfNp3
_chemical_formula_sum   'Hf2 Np6'
_cell_volume   174.16
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Hf  Hf0  2  0.0  0.0  0.0  1.0
  Np  Np1  4  0.31  0.41  0.9  1.0
  Np  Np2  2  0.44  0.0  0.44  1.0

Hf Np Np Np
Hf Np Np Np 0 1 o o o 0 2 o o o 0 3 o o - 1 2 o o o 1 3 o o o 2 3 o o o 