data_BaNiF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.34
_cell_length_b   7.34
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   147.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNiF4
_chemical_formula_sum   'Ba2 Ni2 F8'
_cell_volume   166.04
_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  0.07  0.08  0.17  1.0
  Ba  Ba1  1  0.07  0.92  0.02  1.0
  Ni  Ni10  1  0.07  0.7  0.85  1.0
  Ni  Ni11  1  0.07  0.3  0.7  1.0
  F  F2  1  0.07  0.66  0.08  1.0
  F  F3  1  0.07  0.94  0.87  1.0
  F  F4  1  0.07  0.53  0.39  1.0
  F  F5  1  0.07  0.16  0.64  1.0
  F  F6  1  0.07  0.84  0.49  1.0
  F  F7  1  0.07  0.47  0.54  1.0
  F  F8  1  0.07  0.06  0.02  1.0
  F  F9  1  0.07  0.34  0.93  1.0

data_BaNiF4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.14
_cell_length_b   5.7
_cell_length_c   7.34
_cell_angle_alpha   90.0
_cell_angle_beta   106.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNiF4
_chemical_formula_sum   'Ba2 Ni2 F8'
_cell_volume   166.04
_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  0.08  0.83  0.01  1.0
  Ba  Ba1  1  0.92  0.98  0.86  1.0
  Ni  Ni2  1  0.3  0.3  0.23  1.0
  Ni  Ni3  1  0.7  0.15  0.63  1.0
  F  F4  1  0.06  0.98  0.99  1.0
  F  F5  1  0.16  0.36  0.09  1.0
  F  F6  1  0.34  0.07  0.27  1.0
  F  F7  1  0.47  0.46  0.41  1.0
  F  F8  1  0.53  0.61  0.46  1.0
  F  F9  1  0.66  0.92  0.59  1.0
  F  F10  1  0.84  0.51  0.77  1.0
  F  F11  1  0.94  0.13  0.87  1.0

Ba Ba Ni Ni F F F F F F F F
Ba Ba Ni Ni F F F F F F F F 0 10 o o o 0 8 o - o 1 10 o + o 1 5 o o - 1 8 o o o 2 4 o o + 2 8 o o o 3 7 o o o 3 11 o o o 4 8 o o o 5 8 o o o 6 9 o o o 6 8 o o o 7 8 o - o 8 9 o o o 