data_Sc(NF2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   7.0
_cell_angle_alpha   123.71
_cell_angle_beta   123.71
_cell_angle_gamma   72.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc(NF2)3
_chemical_formula_sum   'Sc1 N3 F6'
_cell_volume   184.63
_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
  Sc  Sc0  1  0.72  0.0  0.45  1.0
  N  N1  1  0.38  0.0  0.94  1.0
  N  N2  1  0.58  0.77  0.34  1.0
  N  N3  1  0.58  0.23  0.34  1.0
  F  F4  1  0.22  0.0  0.6  1.0
  F  F5  1  0.93  0.99  0.21  1.0
  F  F6  1  0.73  0.0  0.07  1.0
  F  F7  1  0.93  0.01  0.21  1.0
  F  F8  1  0.64  0.0  0.61  1.0
  F  F9  1  0.07  0.0  0.69  1.0

data_Sc(NF2)3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   6.26
_cell_angle_alpha   109.04
_cell_angle_beta   111.45
_cell_angle_gamma   107.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc(NF2)3
_chemical_formula_sum   'Sc1 N3 F6'
_cell_volume   184.63
_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
  Sc  Sc0  1  0.28  0.0  0.55  1.0
  N  N1  1  0.24  0.23  0.66  1.0
  N  N2  1  0.24  0.77  0.66  1.0
  N  N3  1  0.44  0.0  0.06  1.0
  F  F4  1  0.03  0.0  0.39  1.0
  F  F5  1  0.38  0.0  0.31  1.0
  F  F6  1  0.62  0.0  0.4  1.0
  F  F7  1  0.66  0.0  0.93  1.0
  F  F8  1  0.71  0.01  0.79  1.0
  F  F9  1  0.71  0.99  0.79  1.0

Sc N N N F F F F F F
Sc N N N F F F F F F 0 2 o - o 0 8 o o o 0 3 o o o 1 9 o o o 1 4 o o o 1 6 o o + 1 3 o o + 2 8 o + o 3 6 o o o 4 9 o o o 5 7 o + o 5 6 o + o 6 7 o o o 