data_AlNF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57
_cell_length_b   3.57
_cell_length_c   6.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlNF4
_chemical_formula_sum   'Al1 N1 F4'
_cell_volume   78.16
_cell_formula_units_Z   1
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
  Al  Al0  1  0.79  0.79  0.06  1.0
  N  N1  1  0.0  0.0  0.0  1.0
  F  F2  1  0.0  0.79  0.06  1.0
  F  F3  1  0.79  0.0  0.06  1.0
  F  F4  1  0.79  0.79  0.87  1.0
  F  F5  1  0.79  0.79  0.25  1.0

data_AlNF4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   6.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlNF4
_chemical_formula_sum   'Al2 N2 F8'
_cell_volume   156.31
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Al  Al0  2  0.29  0.5  0.06  1.0
  N  N1  2  0.0  0.0  0.0  1.0
  F  F2  4  0.39  0.39  0.06  1.0
  F  F3  2  0.29  0.5  0.25  1.0
  F  F4  2  0.29  0.5  0.87  1.0

Al N F F F F
Al N F F F F 0 2 + o o 0 3 o + o 0 4 o o - 0 5 o o o 1 3 - o o 1 2 o - o 1 4 - - - 2 4 - o - 2 5 - o o 3 4 o - - 3 5 o - o 