data_Ba2YCu3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85
_cell_length_b   3.91
_cell_length_c   11.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YCu3O7
_chemical_formula_sum   'Ba2 Y1 Cu3 O7'
_cell_volume   178.9
_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  0.0  0.17  1.0
  Ba  Ba1  1  0.93  0.0  0.71  1.0
  Y  Y2  1  0.93  0.0  0.94  1.0
  Cu  Cu3  1  0.0  0.95  0.0  1.0
  Cu  Cu4  1  0.0  0.95  0.22  1.0
  Cu  Cu5  1  0.0  0.95  0.66  1.0
  O  O6  1  0.0  0.0  0.0  1.0
  O  O7  1  0.93  0.95  0.51  1.0
  O  O8  1  0.93  0.95  0.37  1.0
  O  O9  1  0.0  0.0  0.5  1.0
  O  O10  1  0.0  0.0  0.38  1.0
  O  O11  1  0.0  0.95  0.87  1.0
  O  O12  1  0.0  0.95  0.02  1.0

data_Ba2YCu3O7
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   3.91
_cell_length_c   11.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YCu3O7
_chemical_formula_sum   'Ba2 Y1 Cu3 O7'
_cell_volume   178.9
_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  0.0  0.17  1.0
  Ba  Ba1  1  0.93  0.0  0.71  1.0
  Y  Y2  1  0.93  0.0  0.94  1.0
  Cu  Cu3  1  0.0  0.95  -0.0  1.0
  Cu  Cu4  1  0.0  0.95  0.22  1.0
  Cu  Cu5  1  0.0  0.95  0.66  1.0
  O  O6  1  0.0  0.0  0.0  1.0
  O  O7  1  0.0  0.0  0.38  1.0
  O  O8  1  0.0  0.0  0.5  1.0
  O  O9  1  0.0  0.95  0.02  1.0
  O  O10  1  0.0  0.95  0.87  1.0
  O  O11  1  0.93  0.95  0.37  1.0
  O  O12  1  0.93  0.95  0.51  1.0

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