data_MnBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   4.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBe
_chemical_formula_sum   'Mn4 Be4'
_cell_volume   80.01
_cell_formula_units_Z   4
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
  Mn  Mn4  1  0.75  0.9  0.56  1.0
  Mn  Mn5  1  0.41  0.41  0.41  1.0
  Mn  Mn6  1  0.56  0.75  0.9  1.0
  Mn  Mn7  1  0.9  0.56  0.75  1.0
  Be  Be0  1  0.42  0.57  0.89  1.0
  Be  Be1  1  0.74  0.74  0.74  1.0
  Be  Be2  1  0.89  0.42  0.57  1.0
  Be  Be3  1  0.57  0.89  0.42  1.0

data_MnBe
_symmetry_space_group_name_H-M   R3
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   7.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   MnBe
_chemical_formula_sum   'Mn12 Be12'
_cell_volume   240.03
_cell_formula_units_Z   12
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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
  Mn  Mn0  9  0.01  0.17  0.74  1.0
  Mn  Mn1  3  0.0  0.0  0.41  1.0
  Be  Be2  9  0.12  0.4  0.29  1.0
  Be  Be3  3  0.0  0.0  0.74  1.0

Mn Mn Mn Mn Be Be Be Be
Mn Mn Mn Mn Be Be Be Be 0 7 o o o 0 5 o o o 0 1 o + o 0 1 o o o 1 6 - o o 1 6 o o o 1 3 - o o 1 3 o o o 1 7 o - o 1 7 o o o 1 4 o o - 1 4 o o o 1 2 o o - 1 2 o o o 1 5 o o o 2 4 o o o 2 5 o o o 3 6 o o o 3 5 o o o 
BeMn crystallizes in the trigonal R3 space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a single-bond geometry to one Mn(1) and two equivalent Mn(2) atoms. The Be(1)-Mn(1) bond length is 0.97 Å. There is one shorter (2.19 Å) and one longer (2.35 Å) Be(1)-Mn(2) bond length. In the second Be site, Be(2) is bonded in a trigonal planar geometry to three equivalent Mn(1) atoms. All Be(2)-Mn(1) bond lengths are 1.02 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted bent 120 degrees geometry to one Be(1) and one Be(2) atom. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to six equivalent Be(1) atoms.