data_BaYCuNiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89
_cell_length_b   3.89
_cell_length_c   7.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYCuNiO5
_chemical_formula_sum   'Ba1 Y1 Cu1 Ni1 O5'
_cell_volume   114.08
_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
  Ba  Ba0  1  0.94  0.94  0.3  1.0
  Y  Y1  1  0.94  0.94  0.53  1.0
  Cu  Cu2  1  0.0  0.0  0.75  1.0
  Ni  Ni3  1  0.0  0.0  0.3  1.0
  O  O4  1  0.94  0.0  0.92  1.0
  O  O5  1  0.0  0.94  0.92  1.0
  O  O6  1  0.94  0.0  0.1  1.0
  O  O7  1  0.0  0.94  0.1  1.0
  O  O8  1  0.0  0.0  0.27  1.0

data_BaYCuNiO5
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   7.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaYCuNiO5
_chemical_formula_sum   'Ba2 Y2 Cu2 Ni2 O10'
_cell_volume   228.15
_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
  Ba  Ba0  2  0.44  0.5  0.3  1.0
  Y  Y1  2  0.44  0.5  0.53  1.0
  Cu  Cu2  2  0.0  0.0  0.75  1.0
  Ni  Ni3  2  0.0  0.0  0.3  1.0
  O  O4  4  0.47  0.47  0.1  1.0
  O  O5  4  0.47  0.47  0.92  1.0
  O  O6  2  0.0  0.0  0.27  1.0

Ba Y Cu Ni O O O O O
Ba Y Cu Ni O O O O O 0 8 + + o 0 3 + + o 0 1 o o o 1 8 + + o 1 3 + + o 1 2 + + o 2 4 - o o 2 5 o - o 3 8 o o o 4 5 + - o 6 7 + - o 