data_BaMg2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   5.87
_cell_angle_alpha   115.76
_cell_angle_beta   115.76
_cell_angle_gamma   33.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg2B
_chemical_formula_sum   'Ba1 Mg2 B1'
_cell_volume   100.94
_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  Ba1  1  0.33  0.0  0.62  1.0
  Mg  Mg2  1  0.17  0.0  0.79  1.0
  Mg  Mg3  1  0.5  0.0  0.44  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_BaMg2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   5.87
_cell_length_c   5.91
_cell_angle_alpha   115.76
_cell_angle_beta   106.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg2B
_chemical_formula_sum   'Ba1 Mg2 B1'
_cell_volume   100.94
_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  0.62  0.33  1.0
  Mg  Mg1  1  0.0  0.44  0.5  1.0
  Mg  Mg2  1  0.0  0.79  0.17  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Ba Mg Mg B
Ba Mg Mg B 0 1 o o o 0 2 o o o 1 3 o o + 
BaMg2B crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one BaMg2B cluster. Ba(1) is bonded in a linear geometry to one Mg(1) and one Mg(2) atom. The Ba(1)-Mg(1) bond length is 1.68 Å. The Ba(1)-Mg(2) bond length is 1.68 Å. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a linear geometry to one Ba(1) and one B(1) atom. The Mg(1)-B(1) bond length is 1.89 Å. In the second Mg site, Mg(2) is bonded in a single-bond geometry to one Ba(1) atom. B(1) is bonded in a single-bond geometry to one Mg(1) atom.