The crystal structure described by (NH3OH)3ScF6 crystallizes in the trigonal R3c space group. Sc(1) is bonded in an octahedral geometry to three equivalent F(1) and three equivalent F(2) atoms. N(1) is bonded in a tetrahedral geometry to one H(2), one H(3), one H(4), and one O(1) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(1) and one F(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(1) and one F(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(1) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one N(1) and one F(2) atom. O(1) is bonded in a water-like geometry to one N(1) and one H(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Sc(1) and one H(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Sc(1), one H(2), and one H(4) atom. is represented by the CIF card [CIF]
data_ScH12N3(OF2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.838
_cell_length_b   7.838
_cell_length_c   7.838
_cell_angle_alpha   96.112
_cell_angle_beta   96.112
_cell_angle_gamma   96.112
_symmetry_Int_Tables_number   1
_cell_volume   472.667
_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
  Sc  Sc0  1  0.947  0.947  0.947  1.0
  Sc  Sc1  1  0.447  0.447  0.447  1.0
  H  H2  1  0.309  0.091  0.872  1.0
  H  H3  1  0.091  0.872  0.309  1.0
  H  H4  1  0.872  0.309  0.091  1.0
  H  H5  1  0.809  0.372  0.591  1.0
  H  H6  1  0.372  0.591  0.809  1.0
  H  H7  1  0.591  0.809  0.372  1.0
  H  H8  1  0.403  0.091  0.614  1.0
  H  H9  1  0.091  0.614  0.403  1.0
  H  H10  1  0.614  0.403  0.091  1.0
  H  H11  1  0.903  0.114  0.591  1.0
  H  H12  1  0.114  0.591  0.903  1.0
  H  H13  1  0.591  0.903  0.114  1.0
  H  H14  1  0.399  0.883  0.667  1.0
  H  H15  1  0.883  0.667  0.399  1.0
  H  H16  1  0.667  0.399  0.883  1.0
  H  H17  1  0.899  0.167  0.383  1.0
  H  H18  1  0.167  0.383  0.899  1.0
  H  H19  1  0.383  0.899  0.167  1.0
  H  H20  1  0.590  0.013  0.696  1.0
  H  H21  1  0.013  0.696  0.590  1.0
  H  H22  1  0.696  0.590  0.013  1.0
  H  H23  1  0.090  0.196  0.513  1.0
  H  H24  1  0.196  0.513  0.090  1.0
  H  H25  1  0.513  0.090  0.196  1.0
  N  N26  1  0.455  0.010  0.699  1.0
  N  N27  1  0.010  0.699  0.455  1.0
  N  N28  1  0.699  0.455  0.010  1.0
  N  N29  1  0.955  0.199  0.510  1.0
  N  N30  1  0.199  0.510  0.955  1.0
  N  N31  1  0.510  0.955  0.199  1.0
  O  O32  1  0.437  0.072  0.871  1.0
  O  O33  1  0.072  0.871  0.437  1.0
  O  O34  1  0.871  0.437  0.072  1.0
  O  O35  1  0.937  0.371  0.572  1.0
  O  O36  1  0.371  0.572  0.937  1.0
  O  O37  1  0.572  0.937  0.371  1.0
  F  F38  1  0.131  0.126  0.879  1.0
  F  F39  1  0.126  0.879  0.131  1.0
  F  F40  1  0.879  0.131  0.126  1.0
  F  F41  1  0.631  0.379  0.626  1.0
  F  F42  1  0.379  0.626  0.631  1.0
  F  F43  1  0.626  0.631  0.379  1.0
  F  F44  1  0.798  0.019  0.743  1.0
  F  F45  1  0.019  0.743  0.798  1.0
  F  F46  1  0.743  0.798  0.019  1.0
  F  F47  1  0.298  0.243  0.519  1.0
  F  F48  1  0.243  0.519  0.298  1.0
  F  F49  1  0.519  0.298  0.243  1.0
[/CIF]
.
The crystal structure described by (NH3OH)3ScF6 crystallizes in the trigonal R3c space group. Sc(1) is bonded in an octahedral geometry to three equivalent F(1) and three equivalent F(2) atoms. N(1) is bonded in a tetrahedral geometry to one H(2), one H(3), one H(4), and one O(1) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(1) and one F(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(1) and one F(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(1) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one N(1) and one F(2) atom. O(1) is bonded in a water-like geometry to one N(1) and one H(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Sc(1) and one H(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Sc(1), one H(2), and one H(4) atom. is represented by the CIF card [CIF]
data_ScH12N3(OF2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.838
_cell_length_b   7.838
_cell_length_c   7.838
_cell_angle_alpha   96.112
_cell_angle_beta   96.112
_cell_angle_gamma   96.112
_symmetry_Int_Tables_number   1
_cell_volume   472.667
_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
  Sc  Sc0  1  0.947  0.947  0.947  1.0
  Sc  Sc1  1  0.447  0.447  0.447  1.0
  H  H2  1  0.309  0.091  0.872  1.0
  H  H3  1  0.091  0.872  0.309  1.0
  H  H4  1  0.872  0.309  0.091  1.0
  H  H5  1  0.809  0.372  0.591  1.0
  H  H6  1  0.372  0.591  0.809  1.0
  H  H7  1  0.591  0.809  0.372  1.0
  H  H8  1  0.403  0.091  0.614  1.0
  H  H9  1  0.091  0.614  0.403  1.0
  H  H10  1  0.614  0.403  0.091  1.0
  H  H11  1  0.903  0.114  0.591  1.0
  H  H12  1  0.114  0.591  0.903  1.0
  H  H13  1  0.591  0.903  0.114  1.0
  H  H14  1  0.399  0.883  0.667  1.0
  H  H15  1  0.883  0.667  0.399  1.0
  H  H16  1  0.667  0.399  0.883  1.0
  H  H17  1  0.899  0.167  0.383  1.0
  H  H18  1  0.167  0.383  0.899  1.0
  H  H19  1  0.383  0.899  0.167  1.0
  H  H20  1  0.590  0.013  0.696  1.0
  H  H21  1  0.013  0.696  0.590  1.0
  H  H22  1  0.696  0.590  0.013  1.0
  H  H23  1  0.090  0.196  0.513  1.0
  H  H24  1  0.196  0.513  0.090  1.0
  H  H25  1  0.513  0.090  0.196  1.0
  N  N26  1  0.455  0.010  0.699  1.0
  N  N27  1  0.010  0.699  0.455  1.0
  N  N28  1  0.699  0.455  0.010  1.0
  N  N29  1  0.955  0.199  0.510  1.0
  N  N30  1  0.199  0.510  0.955  1.0
  N  N31  1  0.510  0.955  0.199  1.0
  O  O32  1  0.437  0.072  0.871  1.0
  O  O33  1  0.072  0.871  0.437  1.0
  O  O34  1  0.871  0.437  0.072  1.0
  O  O35  1  0.937  0.371  0.572  1.0
  O  O36  1  0.371  0.572  0.937  1.0
  O  O37  1  0.572  0.937  0.371  1.0
  F  F38  1  0.131  0.126  0.879  1.0
  F  F39  1  0.126  0.879  0.131  1.0
  F  F40  1  0.879  0.131  0.126  1.0
  F  F41  1  0.631  0.379  0.626  1.0
  F  F42  1  0.379  0.626  0.631  1.0
  F  F43  1  0.626  0.631  0.379  1.0
  F  F44  1  0.798  0.019  0.743  1.0
  F  F45  1  0.019  0.743  0.798  1.0
  F  F46  1  0.743  0.798  0.019  1.0
  F  F47  1  0.298  0.243  0.519  1.0
  F  F48  1  0.243  0.519  0.298  1.0
  F  F49  1  0.519  0.298  0.243  1.0
[/CIF]
.