data_Sc2MnIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   3.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2MnIr
_chemical_formula_sum   'Sc2 Mn1 Ir1'
_cell_volume   68.16
_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
  Sc  Sc2  1  0.62  0.64  0.6  1.0
  Sc  Sc3  1  0.62  0.36  0.6  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.24  0.0  0.0  1.0

data_Sc2MnIr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.21
_cell_length_b   4.61
_cell_length_c   4.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Sc2MnIr
_chemical_formula_sum   'Sc2 Mn1 Ir1'
_cell_volume   68.16
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.6  0.36  0.62  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.0  0.24  1.0

Sc Sc Mn Ir
Sc2MnIr crystallizes in the monoclinic Pm space group. Sc(1) is bonded in a 5-coordinate geometry to one Sc(1), two equivalent Mn(1), and two equivalent Ir(1) atoms. The Sc(1)-Sc(1) bond length is 1.28 Å. There is one shorter (2.73 Å) and one longer (3.10 Å) Sc(1)-Mn(1) bond length. There is one shorter (2.73 Å) and one longer (3.10 Å) Sc(1)-Ir(1) bond length. Mn(1) is bonded in a single-bond geometry to four equivalent Sc(1) and one Ir(1) atom. The Mn(1)-Ir(1) bond length is 1.10 Å. Ir(1) is bonded in a distorted single-bond geometry to four equivalent Sc(1) and one Mn(1) atom.