data_Ba3NiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.14
_cell_length_b   7.14
_cell_length_c   7.14
_cell_angle_alpha   66.79
_cell_angle_beta   66.79
_cell_angle_gamma   66.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3NiO4
_chemical_formula_sum   'Ba6 Ni2 O8'
_cell_volume   295.04
_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
  Ba  Ba0  1  0.63  0.29  0.65  1.0
  Ba  Ba1  1  0.34  0.73  0.89  1.0
  Ba  Ba2  1  0.7  0.44  0.65  1.0
  Ba  Ba3  1  0.3  0.56  0.89  1.0
  Ba  Ba4  1  0.66  0.27  0.65  1.0
  Ba  Ba5  1  0.37  0.71  0.89  1.0
  Ni  Ni6  1  0.0  0.0  0.4  1.0
  Ni  Ni7  1  0.0  0.0  0.13  1.0
  O  O8  1  0.0  0.0  0.0  1.0
  O  O9  1  0.91  0.42  0.4  1.0
  O  O10  1  0.18  0.0  0.4  1.0
  O  O11  1  0.91  0.58  0.4  1.0
  O  O12  1  0.0  0.0  0.27  1.0
  O  O13  1  0.09  0.42  0.13  1.0
  O  O14  1  0.82  0.0  0.13  1.0
  O  O15  1  0.09  0.58  0.13  1.0

data_Ba3NiO4
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.14
_cell_length_b   7.14
_cell_length_c   7.14
_cell_angle_alpha   66.79
_cell_angle_beta   66.79
_cell_angle_gamma   66.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3NiO4
_chemical_formula_sum   'Ba6 Ni2 O8'
_cell_volume   295.04
_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
  Ba  Ba0  1  0.27  0.66  0.11  1.0
  Ba  Ba1  1  0.29  0.63  0.11  1.0
  Ba  Ba2  1  0.44  0.7  0.11  1.0
  Ba  Ba3  1  0.56  0.3  0.35  1.0
  Ba  Ba4  1  0.71  0.37  0.35  1.0
  Ba  Ba5  1  0.73  0.34  0.35  1.0
  Ni  Ni6  1  0.0  0.0  0.6  1.0
  Ni  Ni7  1  0.0  0.0  0.87  1.0
  O  O8  1  0.0  0.0  0.0  1.0
  O  O9  1  0.0  0.0  0.73  1.0
  O  O10  1  0.0  0.18  0.87  1.0
  O  O11  1  0.0  0.82  0.6  1.0
  O  O12  1  0.42  0.09  0.6  1.0
  O  O13  1  0.42  0.91  0.87  1.0
  O  O14  1  0.58  0.09  0.6  1.0
  O  O15  1  0.58  0.91  0.87  1.0

Ba Ba Ba Ba Ba Ba Ni Ni O O O O O O O O
Ba Ba Ba Ba Ba Ba Ni Ni O O O O O O O O 0 4 o o o 0 2 o o o 1 5 o o o 1 3 o o o 2 4 o o o 3 5 o o o 6 12 o o o 6 10 o o o 7 8 o o o 7 12 o o o 7 14 - o o 8 14 - o o 9 11 o o o 13 15 o o o 