data_Sr4Sc5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.04
_cell_length_b   10.04
_cell_length_c   6.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr4Sc5
_chemical_formula_sum   'Sr8 Sc10'
_cell_volume   604.92
_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
  Sr  Sr10  1  0.0  0.0  0.46  1.0
  Sr  Sr11  1  0.0  0.0  0.0  1.0
  Sr  Sr12  1  0.59  0.76  0.19  1.0
  Sr  Sr13  1  0.86  0.0  0.19  1.0
  Sr  Sr14  1  0.57  0.94  0.19  1.0
  Sr  Sr15  1  0.43  0.94  0.73  1.0
  Sr  Sr16  1  0.18  0.0  0.73  1.0
  Sr  Sr17  1  0.41  0.76  0.73  1.0
  Sc  Sc0  1  0.16  0.47  0.19  1.0
  Sc  Sc1  1  0.72  0.0  0.19  1.0
  Sc  Sc2  1  0.14  0.22  0.19  1.0
  Sc  Sc3  1  0.86  0.22  0.73  1.0
  Sc  Sc4  1  0.32  0.0  0.73  1.0
  Sc  Sc5  1  0.84  0.47  0.73  1.0
  Sc  Sc6  1  0.0  0.8  0.46  1.0
  Sc  Sc7  1  0.02  0.9  0.0  1.0
  Sc  Sc8  1  0.02  0.9  0.46  1.0
  Sc  Sc9  1  0.0  0.8  0.0  1.0

data_Sr4Sc5
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.92
_cell_length_b   10.04
_cell_length_c   10.04
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr4Sc5
_chemical_formula_sum   'Sr8 Sc10'
_cell_volume   604.92
_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
  Sr  Sr0  1  0.0  0.0  0.0  1.0
  Sr  Sr1  1  0.19  0.57  0.94  1.0
  Sr  Sr2  1  0.19  0.59  0.76  1.0
  Sr  Sr3  1  0.19  0.86  0.0  1.0
  Sr  Sr4  1  0.46  0.0  0.0  1.0
  Sr  Sr5  1  0.73  0.18  0.0  1.0
  Sr  Sr6  1  0.73  0.41  0.76  1.0
  Sr  Sr7  1  0.73  0.43  0.94  1.0
  Sc  Sc8  1  0.0  0.0  0.8  1.0
  Sc  Sc9  1  0.0  0.02  0.9  1.0
  Sc  Sc10  1  0.19  0.14  0.22  1.0
  Sc  Sc11  1  0.19  0.16  0.47  1.0
  Sc  Sc12  1  0.19  0.72  0.0  1.0
  Sc  Sc13  1  0.46  0.0  0.8  1.0
  Sc  Sc14  1  0.46  0.02  0.9  1.0
  Sc  Sc15  1  0.73  0.32  0.0  1.0
  Sc  Sc16  1  0.73  0.84  0.47  1.0
  Sc  Sc17  1  0.73  0.86  0.22  1.0

Sr Sr Sr Sr Sr Sr Sr Sr Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc
Sr4Sc5 crystallizes in the triclinic P1 space group. There are eight inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a single-bond geometry to one Sc(3), one Sc(4), and one Sc(9) atom. The Sr(1)-Sc(3) bond length is 2.71 Å. The Sr(1)-Sc(4) bond length is 3.69 Å. The Sr(1)-Sc(9) bond length is 1.14 Å. In the second Sr site, Sr(2) is bonded in a distorted single-bond geometry to one Sc(3), one Sc(4), and one Sc(8) atom. The Sr(2)-Sc(3) bond length is 2.38 Å. The Sr(2)-Sc(4) bond length is 3.69 Å. The Sr(2)-Sc(8) bond length is 1.14 Å. In the third Sr site, Sr(3) is bonded in a 2-coordinate geometry to one Sr(5), one Sc(1), and one Sc(2) atom. The Sr(3)-Sr(5) bond length is 1.98 Å. The Sr(3)-Sc(1) bond length is 3.81 Å. The Sr(3)-Sc(2) bond length is 2.12 Å. In the fourth Sr site, Sr(4) is bonded in a distorted single-bond geometry to one Sc(2) and one Sc(3) atom. The Sr(4)-Sc(2) bond length is 1.38 Å. The Sr(4)-Sc(3) bond length is 2.56 Å. In the fifth Sr site, Sr(5) is bonded in a distorted single-bond geometry to one Sr(3) and one Sc(2) atom. The Sr(5)-Sc(2) bond length is 1.35 Å. In the sixth Sr site, Sr(6) is bonded in a distorted single-bond geometry to one Sr(8), one Sc(4), and one Sc(5) atom. The Sr(6)-Sr(8) bond length is 1.77 Å. The Sr(6)-Sc(4) bond length is 3.81 Å. The Sr(6)-Sc(5) bond length is 1.49 Å. In the seventh Sr site, Sr(7) is bonded in a 3-coordinate geometry to one Sc(5), one Sc(8), and one Sc(9) atom. The Sr(7)-Sc(5) bond length is 1.38 Å. The Sr(7)-Sc(8) bond length is 2.34 Å. The Sr(7)-Sc(9) bond length is 2.34 Å. In the eighth Sr site, Sr(8) is bonded in a distorted single-bond geometry to one Sr(6) and one Sc(1) atom. The Sr(8)-Sc(1) bond length is 4.18 Å. There are ten inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 3-coordinate geometry to one Sr(3), one Sr(8), and one Sc(3) atom. The Sc(1)-Sc(3) bond length is 2.40 Å. In the second Sc site, Sc(2) is bonded in a 2-coordinate geometry to one Sr(3), one Sr(4), and one Sr(5) atom. In the third Sc site, Sc(3) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(2), one Sr(4), and one Sc(1) atom. In the fourth Sc site, Sc(4) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(2), one Sr(6), and one Sc(6) atom. The Sc(4)-Sc(6) bond length is 2.62 Å. In the fifth Sc site, Sc(5) is bonded in a bent 150 degrees geometry to one Sr(6) and one Sr(7) atom. In the sixth Sc site, Sc(6) is bonded in a 3-coordinate geometry to one Sc(10), one Sc(4), and one Sc(7) atom. The Sc(6)-Sc(10) bond length is 3.38 Å. The Sc(6)-Sc(7) bond length is 3.38 Å. In the seventh Sc site, Sc(7) is bonded in a single-bond geometry to one Sc(6) and one Sc(9) atom. The Sc(7)-Sc(9) bond length is 0.92 Å. In the eighth Sc site, Sc(8) is bonded in a 1-coordinate geometry to one Sr(2), one Sr(7), and one Sc(10) atom. The Sc(8)-Sc(10) bond length is 0.92 Å. In the ninth Sc site, Sc(9) is bonded in a 3-coordinate geometry to one Sr(1), one Sr(7), and one Sc(7) atom. In the tenth Sc site, Sc(10) is bonded in a single-bond geometry to one Sc(6) and one Sc(8) atom.