data_CaSc2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Mn
_chemical_formula_sum   'Ca1 Sc2 Mn1'
_cell_volume   96.28
_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  0.0  1.0
  Sc  Sc2  1  0.64  0.64  0.64  1.0
  Sc  Sc3  1  0.82  0.82  0.82  1.0
  Mn  Mn1  1  0.46  0.46  0.46  1.0

data_CaSc2Mn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   12.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaSc2Mn
_chemical_formula_sum   'Ca3 Sc6 Mn3'
_cell_volume   288.85
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Sc  Sc1  3  0.0  0.0  0.18  1.0
  Sc  Sc2  3  0.0  0.0  0.36  1.0
  Mn  Mn3  3  0.0  0.0  0.54  1.0

Ca Sc Sc Mn
Ca Sc Sc Mn 0 2 - - - 1 3 o o o 1 2 o o o 
CaSc2Mn crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 1-coordinate geometry to one Sc(2) and three equivalent Sc(1) atoms. The Ca(1)-Sc(2) bond length is 2.28 Å. All Ca(1)-Sc(1) bond lengths are 2.99 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to three equivalent Ca(1), one Sc(2), and one Mn(1) atom to form distorted corner-sharing ScCa3ScMn trigonal bipyramids. The Sc(1)-Sc(2) bond length is 2.28 Å. The Sc(1)-Mn(1) bond length is 2.28 Å. In the second Sc site, Sc(2) is bonded in a 5-coordinate geometry to one Ca(1), one Sc(1), and three equivalent Mn(1) atoms. All Sc(2)-Mn(1) bond lengths are 2.99 Å. Mn(1) is bonded in a 1-coordinate geometry to one Sc(1) and three equivalent Sc(2) atoms.