data_Mg2Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   7.3
_cell_angle_alpha   98.84
_cell_angle_beta   98.84
_cell_angle_gamma   33.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Be
_chemical_formula_sum   'Mg4 Be2'
_cell_volume   107.2
_cell_formula_units_Z   2
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
  Mg  Mg2  1  0.11  0.0  0.12  1.0
  Mg  Mg3  1  0.46  0.0  0.9  1.0
  Mg  Mg4  1  0.15  0.0  0.43  1.0
  Mg  Mg5  1  0.88  0.0  0.73  1.0
  Be  Be0  1  0.79  0.0  0.45  1.0
  Be  Be1  1  0.81  0.0  0.77  1.0

data_Mg2Be
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   5.2
_cell_length_c   7.3
_cell_angle_alpha   98.84
_cell_angle_beta   90.0
_cell_angle_gamma   106.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Be
_chemical_formula_sum   'Mg4 Be2'
_cell_volume   107.2
_cell_formula_units_Z   2
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
  Mg  Mg0  1  0.0  0.12  0.27  1.0
  Mg  Mg1  1  0.0  0.54  0.1  1.0
  Mg  Mg2  1  0.0  0.85  0.57  1.0
  Mg  Mg3  1  0.0  0.89  0.88  1.0
  Be  Be4  1  0.0  0.19  0.23  1.0
  Be  Be5  1  0.0  0.21  0.55  1.0

Mg Mg Mg Mg Be Be
Mg2Be crystallizes in the triclinic P1 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 5-coordinate geometry to one Mg(2), one Mg(3), two equivalent Mg(1), and one Be(2) atom. The Mg(1)-Mg(2) bond length is 2.64 Å. The Mg(1)-Mg(3) bond length is 2.18 Å. Both Mg(1)-Mg(1) bond lengths are 2.99 Å. The Mg(1)-Be(2) bond length is 2.78 Å. In the second Mg site, Mg(2) is bonded in a distorted single-bond geometry to one Mg(1) and one Be(2) atom. The Mg(2)-Be(2) bond length is 2.17 Å. In the third Mg site, Mg(3) is bonded in a distorted single-bond geometry to one Mg(1) and one Be(1) atom. The Mg(3)-Be(1) bond length is 1.93 Å. In the fourth Mg site, Mg(4) is bonded in a distorted single-bond geometry to one Be(1) and one Be(2) atom. The Mg(4)-Be(1) bond length is 1.97 Å. The Mg(4)-Be(2) bond length is 0.49 Å. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in an L-shaped geometry to one Mg(3) and one Mg(4) atom. In the second Be site, Be(2) is bonded in a single-bond geometry to one Mg(1), one Mg(2), and one Mg(4) atom.