data_BaCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.57
_cell_length_b   8.42
_cell_length_c   8.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCl
_chemical_formula_sum   'Ba12 Cl12'
_cell_volume   999.53
_cell_formula_units_Z   12
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  0.02  0.82  0.56  1.0
  Ba  Ba1  1  0.54  0.6  0.19  1.0
  Ba  Ba2  1  0.54  0.61  0.56  1.0
  Ba  Ba3  1  0.02  0.81  0.19  1.0
  Ba  Ba4  1  0.48  0.72  0.56  1.0
  Ba  Ba5  1  0.09  0.7  0.19  1.0
  Ba  Ba6  1  0.09  0.93  0.56  1.0
  Ba  Ba7  1  0.48  0.49  0.19  1.0
  Ba  Ba8  1  0.19  0.11  0.0  1.0
  Ba  Ba9  1  0.38  0.32  0.37  1.0
  Ba  Ba10  1  0.38  0.32  0.0  1.0
  Ba  Ba11  1  0.19  0.11  0.37  1.0
  Cl  Cl12  1  0.53  0.82  0.56  1.0
  Cl  Cl13  1  0.04  0.6  0.19  1.0
  Cl  Cl14  1  0.04  0.03  0.56  1.0
  Cl  Cl15  1  0.53  0.39  0.19  1.0
  Cl  Cl16  1  0.87  0.81  0.56  1.0
  Cl  Cl17  1  0.69  0.61  0.19  1.0
  Cl  Cl18  1  0.69  0.02  0.56  1.0
  Cl  Cl19  1  0.87  0.4  0.19  1.0
  Cl  Cl20  1  0.86  0.11  0.0  1.0
  Cl  Cl21  1  0.71  0.32  0.37  1.0
  Cl  Cl22  1  0.71  0.32  0.0  1.0
  Cl  Cl23  1  0.86  0.11  0.37  1.0

data_BaCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.42
_cell_length_b   8.75
_cell_length_c   13.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCl
_chemical_formula_sum   'Ba12 Cl12'
_cell_volume   999.53
_cell_formula_units_Z   12
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  0.11  0.0  0.19  1.0
  Ba  Ba1  1  0.11  0.37  0.19  1.0
  Ba  Ba2  1  0.32  0.0  0.38  1.0
  Ba  Ba3  1  0.32  0.37  0.38  1.0
  Ba  Ba4  1  0.49  0.19  0.48  1.0
  Ba  Ba5  1  0.6  0.19  0.54  1.0
  Ba  Ba6  1  0.61  0.56  0.54  1.0
  Ba  Ba7  1  0.7  0.19  0.09  1.0
  Ba  Ba8  1  0.72  0.56  0.48  1.0
  Ba  Ba9  1  0.81  0.19  0.02  1.0
  Ba  Ba10  1  0.82  0.56  0.02  1.0
  Ba  Ba11  1  0.93  0.56  0.09  1.0
  Cl  Cl12  1  0.02  0.56  0.69  1.0
  Cl  Cl13  1  0.03  0.56  0.04  1.0
  Cl  Cl14  1  0.11  0.0  0.86  1.0
  Cl  Cl15  1  0.11  0.37  0.86  1.0
  Cl  Cl16  1  0.32  0.0  0.71  1.0
  Cl  Cl17  1  0.32  0.37  0.71  1.0
  Cl  Cl18  1  0.39  0.19  0.53  1.0
  Cl  Cl19  1  0.4  0.19  0.87  1.0
  Cl  Cl20  1  0.6  0.19  0.04  1.0
  Cl  Cl21  1  0.61  0.19  0.69  1.0
  Cl  Cl22  1  0.81  0.56  0.87  1.0
  Cl  Cl23  1  0.82  0.56  0.53  1.0

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