data_Sr2ZrSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61
_cell_length_b   3.61
_cell_length_c   10.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ZrSc
_chemical_formula_sum   'Sr2 Zr1 Sc1'
_cell_volume   140.04
_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
  Sr  Sr1  1  0.81  0.81  0.35  1.0
  Sr  Sr2  1  0.0  0.0  0.1  1.0
  Zr  Zr3  1  0.81  0.81  0.77  1.0
  Sc  Sc0  1  0.0  0.0  0.57  1.0

data_Sr2ZrSc
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   10.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr2ZrSc
_chemical_formula_sum   'Sr4 Zr2 Sc2'
_cell_volume   280.08
_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
  Sr  Sr0  2  0.0  0.0  0.1  1.0
  Sr  Sr1  2  0.31  0.5  0.35  1.0
  Zr  Zr2  2  0.31  0.5  0.77  1.0
  Sc  Sc3  2  0.0  0.0  0.57  1.0

Sr Sr Zr Sc
Sr Sr Zr Sc 0 1 + + o 0 3 + + o 1 2 - - - 1 1 + o o 1 1 o + o 2 3 + + o 
Sr2ScZr crystallizes in the monoclinic Cm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a distorted single-bond geometry to one Sr(2) and one Sc(1) atom. The Sr(1)-Sr(2) bond length is 2.87 Å. The Sr(1)-Sc(1) bond length is 2.52 Å. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to one Sr(1), four equivalent Sr(2), and one Zr(1) atom. All Sr(2)-Sr(2) bond lengths are 3.61 Å. The Sr(2)-Zr(1) bond length is 3.66 Å. Sc(1) is bonded in a 2-coordinate geometry to one Sr(1) and one Zr(1) atom. The Sc(1)-Zr(1) bond length is 2.39 Å. Zr(1) is bonded in a 2-coordinate geometry to one Sr(2) and one Sc(1) atom.