data_ScMn2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.8
_cell_length_b   8.8
_cell_length_c   8.8
_cell_angle_alpha   18.89
_cell_angle_beta   18.89
_cell_angle_gamma   18.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMn2Cu
_chemical_formula_sum   'Sc1 Mn2 Cu1'
_cell_volume   62.49
_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  Mn1  1  0.0  0.0  0.33  1.0
  Mn  Mn2  1  0.0  0.0  0.6  1.0
  Cu  Cu0  1  0.0  0.0  0.97  1.0

data_ScMn2Cu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.0
_cell_length_b   2.89
_cell_length_c   8.8
_cell_angle_alpha   90.0
_cell_angle_beta   100.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScMn2Cu
_chemical_formula_sum   'Sc2 Mn4 Cu2'
_cell_volume   124.98
_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
  Sc  Sc0  2  0.0  0.0  0.0  1.0
  Mn  Mn1  2  -0.0  0.0  0.4  1.0
  Mn  Mn2  2  0.0  0.0  0.67  1.0
  Cu  Cu3  2  0.0  0.0  0.03  1.0

Sc Mn Mn Cu
ScMn2Cu crystallizes in the monoclinic Cm space group. Sc(1) is bonded in a single-bond geometry to one Mn(1) and one Cu(1) atom. The Sc(1)-Mn(1) bond length is 2.93 Å. The Sc(1)-Cu(1) bond length is 0.31 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 8-coordinate geometry to one Sc(1), one Mn(2), and six equivalent Mn(1) atoms. The Mn(1)-Mn(2) bond length is 2.32 Å. All Mn(1)-Mn(1) bond lengths are 2.89 Å. In the second Mn site, Mn(2) is bonded to one Mn(1), six equivalent Mn(2), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing MnMn7Cu hexagonal bipyramids. All Mn(2)-Mn(2) bond lengths are 2.89 Å. The Mn(2)-Cu(1) bond length is 3.24 Å. Cu(1) is bonded in a single-bond geometry to one Sc(1) and one Mn(2) atom.