data_Ba3Fe2Cl2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.78
_cell_length_b   8.78
_cell_length_c   8.78
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Fe2Cl2O5
_chemical_formula_sum   'Ba6 Fe4 Cl4 O10'
_cell_volume   520.74
_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  0.0  0.53  0.12  1.0
  Ba  Ba1  1  0.12  0.0  0.53  1.0
  Ba  Ba2  1  0.6  0.94  0.0  1.0
  Ba  Ba3  1  0.0  0.6  0.94  1.0
  Ba  Ba4  1  0.53  0.12  0.0  1.0
  Ba  Ba5  1  0.94  0.0  0.6  1.0
  Fe  Fe6  1  0.12  0.95  0.05  1.0
  Fe  Fe7  1  0.95  0.05  0.12  1.0
  Fe  Fe8  1  0.95  0.95  0.95  1.0
  Fe  Fe9  1  0.05  0.12  0.95  1.0
  Cl  Cl10  1  0.11  0.11  0.11  1.0
  Cl  Cl11  1  0.04  0.96  0.03  1.0
  Cl  Cl12  1  0.03  0.04  0.96  1.0
  Cl  Cl13  1  0.96  0.03  0.04  1.0
  O  O14  1  0.19  0.88  0.12  1.0
  O  O15  1  0.88  0.12  0.19  1.0
  O  O16  1  0.12  0.19  0.88  1.0
  O  O17  1  0.95  0.95  0.95  1.0
  O  O18  1  0.0  0.53  0.45  1.0
  O  O19  1  0.53  0.45  0.0  1.0
  O  O20  1  0.07  0.53  0.55  1.0
  O  O21  1  0.45  0.0  0.53  1.0
  O  O22  1  0.53  0.55  0.07  1.0
  O  O23  1  0.55  0.07  0.53  1.0

data_Ba3Fe2Cl2O5
_symmetry_space_group_name_H-M   R3
_cell_length_a   14.33
_cell_length_b   14.33
_cell_length_c   8.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Ba3Fe2Cl2O5
_chemical_formula_sum   'Ba18 Fe12 Cl12 O30'
_cell_volume   1562.21
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+2/3, y+1/3, z+1/3'
  5  '-y+2/3, x-y+1/3, z+1/3'
  6  '-x+y+2/3, -x+1/3, z+1/3'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
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  9  0.09  0.52  0.52  1.0
  Ba  Ba1  9  0.11  0.76  0.89  1.0
  Fe  Fe2  9  0.01  0.09  0.04  1.0
  Fe  Fe3  3  0.0  0.0  0.95  1.0
  Cl  Cl4  9  0.02  0.05  0.01  1.0
  Cl  Cl5  3  0.0  0.0  0.11  1.0
  O  O6  9  0.0  0.54  1.0  1.0
  O  O7  9  0.02  0.5  0.05  1.0
  O  O8  9  0.06  0.18  0.06  1.0
  O  O9  3  0.0  0.0  0.95  1.0

Ba Ba Ba Ba Ba Ba Fe Fe Fe Fe Cl Cl Cl Cl O O O O O O O O O O 0 3 o o - 1 5 - o o 2 4 o + o 2 15 o + o 3 14 o o + 5 16 + o o 6 11 o o o 6 14 o o o 7 13 o o o 7 15 o o o 8 17 o o o 8 11 + o + 8 12 + + o 8 13 o + + 9 12 o o o 9 16 o o o 10 12 o o - 10 13 - o o 10 11 o - o 11 17 - o - 12 17 - - o 13 17 o - - 18 20 o o o 19 22 o o o 21 23 o o o 