data_Y2NiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61
_cell_length_b   6.61
_cell_length_c   6.61
_cell_angle_alpha   120.92
_cell_angle_beta   120.92
_cell_angle_gamma   88.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2NiO4
_chemical_formula_sum   'Y4 Ni2 O8'
_cell_volume   201.12
_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
  Y  Y10  1  0.0  0.63  0.92  1.0
  Y  Y11  1  0.26  0.63  0.18  1.0
  Y  Y12  1  0.63  0.0  0.55  1.0
  Y  Y13  1  0.63  0.26  0.82  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.26  0.37  1.0
  O  O2  1  0.6  0.0  0.83  1.0
  O  O3  1  0.66  0.26  0.1  1.0
  O  O4  1  0.0  0.6  0.64  1.0
  O  O5  1  0.26  0.6  0.46  1.0
  O  O6  1  0.26  0.66  0.9  1.0
  O  O7  1  0.26  0.4  0.46  1.0
  O  O8  1  0.66  0.0  0.27  1.0
  O  O9  1  0.86  0.0  0.27  1.0

data_Y2NiO4
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.52
_cell_length_b   6.52
_cell_length_c   6.61
_cell_angle_alpha   119.54
_cell_angle_beta   119.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2NiO4
_chemical_formula_sum   'Y4 Ni2 O8'
_cell_volume   201.12
_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
  Y  Y0  1  0.44  0.26  0.07  1.0
  Y  Y1  1  0.44  0.63  0.7  1.0
  Y  Y2  1  0.45  0.0  0.08  1.0
  Y  Y3  1  0.71  0.63  0.71  1.0
  Ni  Ni4  1  0.0  0.0  0.0  1.0
  Ni  Ni5  1  0.89  0.26  0.89  1.0
  O  O6  1  0.13  0.6  0.39  1.0
  O  O7  1  0.16  0.26  0.82  1.0
  O  O8  1  0.17  0.0  0.77  1.0
  O  O9  1  0.73  0.0  0.39  1.0
  O  O10  1  0.73  0.0  0.58  1.0
  O  O11  1  0.76  0.66  0.01  1.0
  O  O12  1  0.94  0.4  0.19  1.0
  O  O13  1  0.96  0.6  0.96  1.0

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