data_Ce2MnB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2MnB
_chemical_formula_sum   'Ce2 Mn1 B1'
_cell_volume   90.79
_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
  Ce  Ce1  1  0.78  0.78  0.78  1.0
  Ce  Ce2  1  0.35  0.35  0.35  1.0
  Mn  Mn3  1  0.57  0.57  0.57  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Ce2MnB
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   12.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ce2MnB
_chemical_formula_sum   'Ce6 Mn3 B3'
_cell_volume   272.36
_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
  Ce  Ce0  3  0.0  0.0  0.22  1.0
  Ce  Ce1  3  0.0  0.0  0.65  1.0
  Mn  Mn2  3  0.0  0.0  0.43  1.0
  B  B3  3  0.0  0.0  -0.0  1.0

Ce Ce Mn B
Ce Ce Mn B 0 3 + o + 0 3 o + + 0 3 + + o 0 3 + + + 0 2 o o o 0 2 o o + 0 2 + o o 0 2 o + o 0 1 o o + 0 1 o + o 0 1 + o o 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 1 3 o o + 1 3 o + o 1 3 + o o 2 3 o + + 2 3 + o + 2 3 + + o 
Ce2MnB is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 2-coordinate geometry to one Mn(1) and four equivalent B(1) atoms. The Ce(1)-Mn(1) bond length is 2.67 Å. There is one shorter (2.67 Å) and three longer (3.25 Å) Ce(1)-B(1) bond lengths. In the second Ce site, Ce(2) is bonded to one Mn(1) and three equivalent B(1) atoms to form distorted corner-sharing CeMnB3 trigonal pyramids. The Ce(2)-Mn(1) bond length is 2.67 Å. All Ce(2)-B(1) bond lengths are 2.92 Å. Mn(1) is bonded in a distorted linear geometry to one Ce(1) and one Ce(2) atom. B(1) is bonded in a 7-coordinate geometry to three equivalent Ce(2) and four equivalent Ce(1) atoms.