data_Ca2ScBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56
_cell_length_b   3.56
_cell_length_c   9.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ScBr
_chemical_formula_sum   'Ca2 Sc1 Br1'
_cell_volume   124.74
_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
  Ca  Ca1  1  0.0  0.0  0.46  1.0
  Ca  Ca2  1  0.78  0.78  0.63  1.0
  Sc  Sc3  1  0.0  0.0  0.14  1.0
  Br  Br0  1  0.78  0.78  0.33  1.0

data_Ca2ScBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   9.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2ScBr
_chemical_formula_sum   'Ca4 Sc2 Br2'
_cell_volume   249.49
_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
  Ca  Ca0  2  0.0  0.0  0.46  1.0
  Ca  Ca1  2  0.28  0.5  0.63  1.0
  Sc  Sc2  2  0.0  0.0  0.14  1.0
  Br  Br3  2  0.28  0.5  0.33  1.0

Ca Ca Sc Br
Ca Ca Sc Br 0 3 - - o 0 1 - - o 2 3 - - o 
Ca2ScBr crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ca2ScBr clusters. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a single-bond geometry to one Ca(2) and one Br(1) atom. The Ca(1)-Ca(2) bond length is 2.01 Å. The Ca(1)-Br(1) bond length is 1.69 Å. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to one Ca(1) atom. Sc(1) is bonded in a single-bond geometry to one Br(1) atom. The Sc(1)-Br(1) bond length is 2.14 Å. Br(1) is bonded in a distorted water-like geometry to one Ca(1) and one Sc(1) atom.