data_Pa2NiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.77
_cell_length_b   6.77
_cell_length_c   6.77
_cell_angle_alpha   118.85
_cell_angle_beta   118.85
_cell_angle_gamma   92.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pa2NiO4
_chemical_formula_sum   'Pa4 Ni2 O8'
_cell_volume   223.53
_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
  Pa  Pa10  1  0.0  0.72  0.88  1.0
  Pa  Pa11  1  0.45  0.72  0.18  1.0
  Pa  Pa12  1  0.72  0.45  0.82  1.0
  Pa  Pa13  1  0.72  0.0  0.53  1.0
  Ni  Ni0  1  0.0  0.45  0.35  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  O  O2  1  0.01  0.0  0.12  1.0
  O  O3  1  0.88  0.0  0.12  1.0
  O  O4  1  0.45  0.43  0.59  1.0
  O  O5  1  0.45  0.88  0.77  1.0
  O  O6  1  0.45  0.57  0.59  1.0
  O  O7  1  0.0  0.57  0.47  1.0
  O  O8  1  0.88  0.45  0.23  1.0
  O  O9  1  0.57  0.0  0.94  1.0

data_Pa2NiO4
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.77
_cell_length_b   6.77
_cell_length_c   6.77
_cell_angle_alpha   92.01
_cell_angle_beta   118.85
_cell_angle_gamma   118.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pa2NiO4
_chemical_formula_sum   'Pa4 Ni2 O8'
_cell_volume   223.53
_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
  Pa  Pa0  1  0.18  0.45  0.72  1.0
  Pa  Pa1  1  0.53  0.72  0.0  1.0
  Pa  Pa2  1  0.82  0.72  0.45  1.0
  Pa  Pa3  1  0.88  0.0  0.72  1.0
  Ni  Ni4  1  0.0  0.0  0.0  1.0
  Ni  Ni5  1  0.35  0.0  0.45  1.0
  O  O6  1  0.12  0.88  0.0  1.0
  O  O7  1  0.12  0.01  0.0  1.0
  O  O8  1  0.23  0.88  0.45  1.0
  O  O9  1  0.47  0.0  0.57  1.0
  O  O10  1  0.59  0.45  0.43  1.0
  O  O11  1  0.59  0.45  0.57  1.0
  O  O12  1  0.77  0.45  0.88  1.0
  O  O13  1  0.94  0.57  0.0  1.0

Pa Pa Pa Pa Ni Ni O O O O O O O O
Pa Pa Pa Pa Ni Ni O O O O O O O O 0 5 o + + 0 6 o + + 1 3 o + o 2 8 o o o 4 12 - o o 4 11 o o o 5 6 o o o 6 7 - o o 8 10 o o o 9 13 o + o 