data_SmErMn4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmErMn4
_chemical_formula_sum   'Sm1 Er1 Mn4'
_cell_volume   97.09
_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
  Sm  Sm0  1  0.0  0.0  0.0  1.0
  Er  Er1  1  0.47  0.47  0.47  1.0
  Mn  Mn2  1  0.74  0.74  0.74  1.0
  Mn  Mn3  1  0.74  0.56  0.56  1.0
  Mn  Mn4  1  0.56  0.56  0.74  1.0
  Mn  Mn5  1  0.56  0.74  0.56  1.0

data_SmErMn4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SmErMn4
_chemical_formula_sum   'Sm3 Er3 Mn12'
_cell_volume   291.27
_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
  Sm  Sm0  3  0.0  0.0  0.0  1.0
  Er  Er1  3  0.0  0.0  0.53  1.0
  Mn  Mn2  9  0.06  0.94  0.38  1.0
  Mn  Mn3  3  0.0  0.0  0.26  1.0

Sm Er Mn Mn Mn Mn
ErSmMn4 crystallizes in the trigonal R3m space group. Er(1) is bonded in a 6-coordinate geometry to three equivalent Sm(1), three equivalent Mn(1), and three equivalent Mn(2) atoms. All Er(1)-Sm(1) bond lengths are 3.46 Å. All Er(1)-Mn(1) bond lengths are 3.10 Å. All Er(1)-Mn(2) bond lengths are 1.93 Å. Sm(1) is bonded in a 13-coordinate geometry to three equivalent Er(1), four equivalent Mn(1), and six equivalent Mn(2) atoms. There are three shorter (3.11 Å) and one longer (3.33 Å) Sm(1)-Mn(1) bond length. All Sm(1)-Mn(2) bond lengths are 2.82 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 10-coordinate geometry to three equivalent Er(1), four equivalent Sm(1), and three equivalent Mn(2) atoms. All Mn(1)-Mn(2) bond lengths are 1.58 Å. In the second Mn site, Mn(2) is bonded in a 2-coordinate geometry to one Er(1), two equivalent Sm(1), one Mn(1), and two equivalent Mn(2) atoms. Both Mn(2)-Mn(2) bond lengths are 0.91 Å.