data_Ba2Ni2ClF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.5
_cell_length_b   5.73
_cell_length_c   8.68
_cell_angle_alpha   90.0
_cell_angle_beta   106.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Ni2ClF7
_chemical_formula_sum   'Ba4 Ni4 Cl2 F14'
_cell_volume   357.59
_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  0.74  0.43  0.59  1.0
  Ba  Ba1  1  0.28  0.3  0.43  1.0
  Ba  Ba2  1  0.73  0.43  0.89  1.0
  Ba  Ba3  1  0.26  0.3  0.73  1.0
  Ni  Ni20  1  0.91  0.43  0.48  1.0
  Ni  Ni21  1  0.4  0.3  0.26  1.0
  Ni  Ni22  1  0.61  0.43  0.06  1.0
  Ni  Ni23  1  0.1  0.3  0.84  1.0
  Cl  Cl4  1  0.71  0.43  0.9  1.0
  Cl  Cl5  1  0.3  0.3  0.42  1.0
  F  F6  1  0.52  0.3  0.56  1.0
  F  F7  1  0.53  0.05  0.32  1.0
  F  F8  1  0.53  0.82  0.32  1.0
  F  F9  1  0.29  0.87  0.41  1.0
  F  F10  1  0.29  0.72  0.41  1.0
  F  F11  1  0.62  0.0  0.89  1.0
  F  F12  1  0.62  0.87  0.89  1.0
  F  F13  1  0.39  0.0  0.43  1.0
  F  F14  1  0.39  0.87  0.43  1.0
  F  F15  1  0.72  0.01  0.91  1.0
  F  F16  1  0.72  0.86  0.91  1.0
  F  F17  1  0.48  0.91  1.0  1.0
  F  F18  1  0.48  0.68  1.0  1.0
  F  F19  1  0.49  0.43  0.76  1.0

data_Ba2Ni2ClF7
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.73
_cell_length_b   7.5
_cell_length_c   8.68
_cell_angle_alpha   106.69
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Ni2ClF7
_chemical_formula_sum   'Ba4 Ni4 Cl2 F14'
_cell_volume   357.59
_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  0.57  0.26  0.41  1.0
  Ba  Ba1  1  0.57  0.27  0.11  1.0
  Ba  Ba2  1  0.7  0.72  0.57  1.0
  Ba  Ba3  1  0.7  0.74  0.27  1.0
  Ni  Ni4  1  0.57  0.09  0.52  1.0
  Ni  Ni5  1  0.57  0.39  0.94  1.0
  Ni  Ni6  1  0.7  0.6  0.74  1.0
  Ni  Ni7  1  0.7  0.9  0.16  1.0
  Cl  Cl8  1  0.57  0.29  0.1  1.0
  Cl  Cl9  1  0.7  0.7  0.58  1.0
  F  F10  1  0.0  0.38  0.11  1.0
  F  F11  1  0.0  0.61  0.57  1.0
  F  F12  1  0.09  0.52  0.0  1.0
  F  F13  1  0.13  0.71  0.59  1.0
  F  F14  1  0.13  0.38  0.11  1.0
  F  F15  1  0.13  0.61  0.57  1.0
  F  F16  1  0.14  0.28  0.09  1.0
  F  F17  1  0.18  0.47  0.68  1.0
  F  F18  1  0.28  0.71  0.59  1.0
  F  F19  1  0.32  0.52  0.0  1.0
  F  F20  1  0.57  0.51  0.24  1.0
  F  F21  1  0.7  0.48  0.44  1.0
  F  F22  1  0.95  0.47  0.68  1.0
  F  F23  1  0.99  0.28  0.09  1.0

Ba Ba Ba Ba Ni Ni Ni Ni Cl Cl F F F F F F F F F F F F F F