data_NaNiF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   7.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   146.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNiF3
_chemical_formula_sum   'Na2 Ni2 F6'
_cell_volume   115.9
_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
  Na  Na0  1  0.53  0.51  0.58  1.0
  Na  Na1  1  0.53  0.49  0.86  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.72  1.0
  F  F4  1  0.53  0.33  0.58  1.0
  F  F5  1  0.53  0.67  0.86  1.0
  F  F6  1  0.53  0.3  0.01  1.0
  F  F7  1  0.53  0.7  0.43  1.0
  F  F8  1  0.53  0.3  0.15  1.0
  F  F9  1  0.53  0.7  0.29  1.0

data_NaNiF3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   5.32
_cell_length_c   7.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNiF3
_chemical_formula_sum   'Na2 Ni2 F6'
_cell_volume   115.9
_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
  Na  Na0  1  0.49  0.02  0.58  1.0
  Na  Na1  1  0.51  0.04  0.86  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.72  1.0
  F  F4  1  0.3  0.82  0.29  1.0
  F  F5  1  0.3  0.82  0.43  1.0
  F  F6  1  0.33  0.85  0.86  1.0
  F  F7  1  0.67  0.2  0.58  1.0
  F  F8  1  0.7  0.23  0.01  1.0
  F  F9  1  0.7  0.23  0.15  1.0

Na Na Ni Ni F F F F F F
Na Na Ni Ni F F F F F F 0 4 o o o 0 3 + + o 0 3 o o o 1 5 o o o 1 2 + + + 1 2 o o + 1 3 + + o 1 3 o o o 2 5 - - - 2 6 - - o 2 6 o o o 2 3 o o - 2 8 o o o 3 5 - - o 3 4 o o o 6 8 o o o 7 9 o o o 