data_Ba2MnNiClF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.84
_cell_length_b   5.92
_cell_length_c   9.07
_cell_angle_alpha   90.0
_cell_angle_beta   106.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MnNiClF7
_chemical_formula_sum   'Ba4 Mn2 Ni2 Cl2 F14'
_cell_volume   404.54
_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  0.1  0.48  0.07  1.0
  Ba  Ba1  1  0.23  0.44  0.65  1.0
  Ba  Ba2  1  0.14  0.44  0.13  1.0
  Ba  Ba3  1  0.19  0.48  0.59  1.0
  Mn  Mn4  1  0.66  0.48  0.32  1.0
  Mn  Mn5  1  0.67  0.44  0.4  1.0
  Ni  Ni6  1  0.96  0.44  0.49  1.0
  Ni  Ni7  1  0.37  0.48  0.23  1.0
  Cl  Cl8  1  0.55  0.48  0.71  1.0
  Cl  Cl9  1  0.78  0.44  0.0  1.0
  F  F10  1  0.33  0.01  0.69  1.0
  F  F11  1  0.36  1.0  0.45  1.0
  F  F12  1  0.78  0.91  0.31  1.0
  F  F13  1  0.55  0.87  0.4  1.0
  F  F14  1  0.36  0.88  0.45  1.0
  F  F15  1  0.55  0.01  0.4  1.0
  F  F16  1  0.97  0.92  0.26  1.0
  F  F17  1  0.33  0.95  0.69  1.0
  F  F18  1  0.97  0.04  0.26  1.0
  F  F19  1  0.44  0.44  0.17  1.0
  F  F20  1  1.0  0.97  0.02  1.0
  F  F21  1  1.0  0.91  0.02  1.0
  F  F22  1  0.89  0.48  0.55  1.0
  F  F23  1  0.78  0.05  0.31  1.0

data_Ba2MnNiClF7
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.92
_cell_length_b   7.84
_cell_length_c   9.07
_cell_angle_alpha   106.09
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ba2MnNiClF7
_chemical_formula_sum   'Ba4 Mn2 Ni2 Cl2 F14'
_cell_volume   404.54
_cell_formula_units_Z   2
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  0.48  0.48  0.27  1.0
  Ba  Ba1  2  0.48  0.57  0.79  1.0
  Mn  Mn2  2  0.48  0.01  0.54  1.0
  Ni  Ni3  2  0.48  0.3  0.63  1.0
  Cl  Cl4  2  0.48  0.12  0.15  1.0
  F  F5  2  0.01  0.33  0.16  1.0
  F  F6  2  0.04  0.69  0.59  1.0
  F  F7  2  0.05  0.89  0.55  1.0
  F  F8  2  0.05  0.67  0.84  1.0
  F  F9  2  0.08  0.31  0.41  1.0
  F  F10  2  0.09  0.11  0.45  1.0
  F  F11  2  0.48  0.78  0.31  1.0

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