data_CaSc2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   6.5
_cell_length_c   6.5
_cell_angle_alpha   29.87
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Mn
_chemical_formula_sum   'Ca1 Sc2 Mn1'
_cell_volume   96.43
_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  Ca0  1  0.0  0.0  0.04  1.0
  Sc  Sc2  1  0.0  0.0  0.08  1.0
  Sc  Sc3  1  0.29  0.0  0.95  1.0
  Mn  Mn1  1  0.29  0.0  0.17  1.0

data_CaSc2Mn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   4.58
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   104.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Mn
_chemical_formula_sum   'Ca1 Sc2 Mn1'
_cell_volume   96.43
_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  Ca0  1  0.96  0.0  0.96  1.0
  Sc  Sc1  1  0.05  0.29  0.05  1.0
  Sc  Sc2  1  0.92  0.0  0.92  1.0
  Mn  Mn3  1  0.83  0.29  0.83  1.0

Ca Sc Sc Mn
CaSc2Mn crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaSc2Mn cluster. Ca(1) is bonded in a single-bond geometry to one Sc(1) and one Sc(2) atom. The Ca(1)-Sc(1) bond length is 0.25 Å. The Ca(1)-Sc(2) bond length is 1.45 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a single-bond geometry to one Ca(1) and one Mn(1) atom. The Sc(1)-Mn(1) bond length is 1.46 Å. In the second Sc site, Sc(2) is bonded in a 2-coordinate geometry to one Ca(1) and one Mn(1) atom. The Sc(2)-Mn(1) bond length is 1.38 Å. Mn(1) is bonded in a 2-coordinate geometry to one Sc(1) and one Sc(2) atom.