data_BaHo2CuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.22
_cell_length_b   5.69
_cell_length_c   7.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHo2CuO5
_chemical_formula_sum   'Ba4 Ho8 Cu4 O20'
_cell_volume   500.8
_cell_formula_units_Z   4
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  0.17  0.27  0.5  1.0
  Ba  Ba1  1  0.28  0.27  0.11  1.0
  Ba  Ba2  1  0.94  0.42  0.1  1.0
  Ba  Ba3  1  0.05  0.42  0.71  1.0
  Ho  Ho4  1  0.9  0.42  0.86  1.0
  Ho  Ho5  1  0.6  0.27  0.42  1.0
  Ho  Ho6  1  0.71  0.27  0.39  1.0
  Ho  Ho7  1  0.51  0.42  0.82  1.0
  Ho  Ho8  1  0.32  0.27  0.35  1.0
  Ho  Ho9  1  0.21  0.27  0.46  1.0
  Ho  Ho10  1  0.01  0.42  0.74  1.0
  Ho  Ho11  1  0.62  0.42  0.78  1.0
  Cu  Cu12  1  0.96  0.42  0.64  1.0
  Cu  Cu13  1  0.26  0.27  0.57  1.0
  Cu  Cu14  1  0.15  0.27  0.03  1.0
  Cu  Cu15  1  0.07  0.42  0.17  1.0
  O  O16  1  0.33  0.42  0.99  1.0
  O  O17  1  0.89  0.27  0.22  1.0
  O  O18  1  1.0  0.27  0.59  1.0
  O  O19  1  0.22  0.42  0.61  1.0
  O  O20  1  0.32  0.02  0.17  1.0
  O  O21  1  0.9  0.86  0.03  1.0
  O  O22  1  0.79  0.67  0.57  1.0
  O  O23  1  0.43  0.83  0.64  1.0
  O  O24  1  0.9  0.67  0.03  1.0
  O  O25  1  0.32  0.83  0.17  1.0
  O  O26  1  0.43  0.02  0.64  1.0
  O  O27  1  0.79  0.86  0.57  1.0
  O  O28  1  0.83  0.82  0.76  1.0
  O  O29  1  0.39  0.66  0.44  1.0
  O  O30  1  0.28  0.87  0.16  1.0
  O  O31  1  0.94  0.03  0.05  1.0
  O  O32  1  0.28  0.66  0.16  1.0
  O  O33  1  0.94  0.82  0.05  1.0
  O  O34  1  0.83  0.03  0.76  1.0
  O  O35  1  0.39  0.87  0.44  1.0

data_BaHo2CuO5
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.69
_cell_length_b   7.2
_cell_length_c   12.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaHo2CuO5
_chemical_formula_sum   'Ba4 Ho8 Cu4 O20'
_cell_volume   500.8
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.08  0.61  0.94  1.0
  Ba  Ba1  2  0.08  1.0  0.83  1.0
  Ho  Ho2  2  0.08  0.64  0.9  1.0
  Ho  Ho3  2  0.08  0.68  0.51  1.0
  Ho  Ho4  2  0.08  0.72  0.4  1.0
  Ho  Ho5  2  0.08  0.76  0.79  1.0
  Cu  Cu6  2  0.08  0.07  0.96  1.0
  Cu  Cu7  2  0.08  0.53  0.85  1.0
  O  O8  2  0.08  0.51  0.11  1.0
  O  O9  2  0.08  0.89  0.22  1.0
  O  O10  2  0.32  0.34  0.28  1.0
  O  O11  2  0.32  0.06  0.17  1.0
  O  O12  2  0.33  0.47  0.68  1.0
  O  O13  2  0.33  0.93  0.79  1.0
  O  O14  2  0.47  0.66  0.72  1.0
  O  O15  2  0.47  0.94  0.83  1.0
  O  O16  2  0.48  0.53  0.32  1.0
  O  O17  2  0.48  0.07  0.21  1.0

Ba Ba Ba Ba Ho Ho Ho Ho Ho Ho Ho Ho Cu Cu Cu Cu O O O O O O O O O O O O O O O O O O O O