data_BaMn2Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   7.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMn2Be
_chemical_formula_sum   'Ba1 Mn2 Be1'
_cell_volume   77.4
_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
  Ba  Ba0  1  0.0  0.0  0.93  1.0
  Mn  Mn2  1  0.57  0.57  0.25  1.0
  Mn  Mn3  1  0.57  0.57  0.61  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0

data_BaMn2Be
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   7.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaMn2Be
_chemical_formula_sum   'Ba2 Mn4 Be2'
_cell_volume   154.81
_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
  Ba  Ba0  2  0.0  0.0  0.93  1.0
  Mn  Mn1  2  0.07  0.5  0.25  1.0
  Mn  Mn2  2  0.07  0.5  0.61  1.0
  Be  Be3  2  0.0  0.0  0.0  1.0

Ba Mn Mn Be
Ba Mn Mn Be 0 3 o o + 0 1 o o + 0 1 o - + 0 1 - o + 0 1 - - + 0 2 o o o 0 2 o - o 0 2 - o o 0 2 - - o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 1 + o o 1 1 o + o 1 2 o o o 2 2 + o o 2 2 o + o 2 3 + + + 
BaBeMn2 crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a single-bond geometry to one Be(1) and four equivalent Mn(2) atoms. The Ba(1)-Be(1) bond length is 0.54 Å. There are a spread of Ba(1)-Mn(2) bond distances ranging from 3.15-3.56 Å. Be(1) is bonded in a single-bond geometry to one Ba(1) and four equivalent Mn(1) atoms. There are a spread of Be(1)-Mn(1) bond distances ranging from 2.75-3.20 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 9-coordinate geometry to four equivalent Be(1), one Mn(2), and four equivalent Mn(1) atoms. The Mn(1)-Mn(2) bond length is 2.85 Å. All Mn(1)-Mn(1) bond lengths are 3.14 Å. In the second Mn site, Mn(2) is bonded in a 9-coordinate geometry to four equivalent Ba(1), one Mn(1), and four equivalent Mn(2) atoms. All Mn(2)-Mn(2) bond lengths are 3.14 Å.