data_Nd2NiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74
_cell_length_b   6.74
_cell_length_c   6.74
_cell_angle_alpha   146.67
_cell_angle_beta   146.67
_cell_angle_gamma   47.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2NiO4
_chemical_formula_sum   'Nd2 Ni1 O4'
_cell_volume   92.08
_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
  Nd  Nd0  1  0.0  0.0  0.83  1.0
  Nd  Nd1  1  0.0  0.0  0.49  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  O  O3  1  0.0  0.93  0.0  1.0
  O  O4  1  0.93  0.0  0.0  1.0
  O  O5  1  0.0  0.0  0.12  1.0
  O  O6  1  0.0  0.0  0.2  1.0

data_Nd2NiO4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   6.74
_cell_angle_alpha   90.0
_cell_angle_beta   113.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nd2NiO4
_chemical_formula_sum   'Nd4 Ni2 O8'
_cell_volume   184.16
_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
  Nd  Nd0  2  0.0  0.0  0.17  1.0
  Nd  Nd1  2  0.0  0.0  0.51  1.0
  Ni  Ni2  2  0.0  0.0  0.0  1.0
  O  O3  4  0.47  0.47  0.93  1.0
  O  O4  2  0.0  0.0  0.8  1.0
  O  O5  2  0.0  0.0  0.88  1.0

Nd Nd Ni O O O O
Nd Nd Ni O O O O 0 2 o o + 0 1 o o o 1 6 o o o 2 4 - o o 2 3 o - o 3 4 - + o 3 5 o + o 4 5 + o o 5 6 o o o 