data_BaYFeCuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   7.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYFeCuO5
_chemical_formula_sum   'Ba1 Y1 Fe1 Cu1 O5'
_cell_volume   115.49
_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  0.93  0.93  0.01  1.0
  Y  Y8  1  0.93  0.93  0.62  1.0
  Fe  Fe2  1  0.0  0.0  0.5  1.0
  Cu  Cu1  1  0.0  0.0  0.99  1.0
  O  O3  1  0.0  0.93  0.17  1.0
  O  O4  1  0.93  0.0  0.17  1.0
  O  O5  1  0.0  0.93  0.99  1.0
  O  O6  1  0.93  0.0  0.99  1.0
  O  O7  1  0.0  0.0  0.33  1.0

data_BaYFeCuO5
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   7.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaYFeCuO5
_chemical_formula_sum   'Ba2 Y2 Fe2 Cu2 O10'
_cell_volume   230.97
_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  0.43  0.5  0.01  1.0
  Y  Y1  2  0.43  0.5  0.62  1.0
  Fe  Fe2  2  0.0  0.0  0.5  1.0
  Cu  Cu3  2  0.0  0.0  0.99  1.0
  O  O4  4  0.47  0.47  0.17  1.0
  O  O5  4  0.47  0.47  0.99  1.0
  O  O6  2  0.0  0.0  0.33  1.0

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