data_ScMn2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   3.36
_cell_length_c   6.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMn2Tl
_chemical_formula_sum   'Sc1 Mn2 Tl1'
_cell_volume   75.01
_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  0.0  0.0  0.0  1.0
  Mn  Mn0  1  0.68  0.68  0.01  1.0
  Mn  Mn1  1  0.68  0.68  0.65  1.0
  Tl  Tl3  1  0.0  0.0  0.33  1.0

data_ScMn2Tl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   6.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScMn2Tl
_chemical_formula_sum   'Sc2 Mn4 Tl2'
_cell_volume   150.01
_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  0.18  0.5  0.01  1.0
  Mn  Mn2  2  0.18  0.5  0.65  1.0
  Tl  Tl3  2  0.0  0.0  0.33  1.0

Sc Mn Mn Tl
ScMn2Tl crystallizes in the monoclinic Cm space group. Sc(1) is bonded in a 1-coordinate geometry to one Mn(1), three equivalent Mn(2), and one Tl(1) atom. The Sc(1)-Mn(1) bond length is 1.53 Å. There is one shorter (2.78 Å) and two longer (3.43 Å) Sc(1)-Mn(2) bond lengths. The Sc(1)-Tl(1) bond length is 2.20 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 2.39 Å. In the second Mn site, Mn(2) is bonded in a 11-coordinate geometry to three equivalent Sc(1), one Mn(1), four equivalent Mn(2), and three equivalent Tl(1) atoms. All Mn(2)-Mn(2) bond lengths are 3.36 Å. There is one shorter (2.63 Å) and two longer (3.30 Å) Mn(2)-Tl(1) bond lengths. Tl(1) is bonded in a 1-coordinate geometry to one Sc(1) and three equivalent Mn(2) atoms.