data_ScMn2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   2.92
_cell_length_c   6.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMn2Ni
_chemical_formula_sum   'Sc1 Mn2 Ni1'
_cell_volume   58.24
_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  Sc3  1  0.0  0.0  0.0  1.0
  Mn  Mn0  1  0.02  0.0  0.97  1.0
  Mn  Mn1  1  0.02  0.0  0.88  1.0
  Ni  Ni2  1  0.0  0.0  0.42  1.0

data_ScMn2Ni
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.92
_cell_length_b   2.92
_cell_length_c   6.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ScMn2Ni
_chemical_formula_sum   'Sc1 Mn2 Ni1'
_cell_volume   58.3
_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  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.02  0.0  0.88  1.0
  Mn  Mn2  1  0.02  0.0  0.97  1.0
  Ni  Ni3  1  0.0  0.0  0.42  1.0

Sc Mn Mn Ni
ScMn2Ni crystallizes in the monoclinic Pm space group. Sc(1) is bonded in a single-bond geometry to one Mn(1) and one Ni(1) atom. The Sc(1)-Mn(1) bond length is 0.23 Å. The Sc(1)-Ni(1) bond length is 2.90 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted single-bond geometry to one Sc(1) and one Mn(2) atom. The Mn(1)-Mn(2) bond length is 0.60 Å. In the second Mn site, Mn(2) is bonded in a single-bond geometry to one Mn(1) and one Ni(1) atom. The Mn(2)-Ni(1) bond length is 3.12 Å. Ni(1) is bonded to one Sc(1), one Mn(2), and four equivalent Ni(1) atoms to form a mixture of distorted edge and corner-sharing NiScMnNi4 octahedra. The corner-sharing octahedra are not tilted. All Ni(1)-Ni(1) bond lengths are 2.92 Å.