data_BaMg2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.82
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg2Ge
_chemical_formula_sum   'Ba1 Mg2 Ge1'
_cell_volume   116.24
_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  0.41  0.57  1.0
  Mg  Mg2  1  0.35  0.41  0.0  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.35  0.0  0.57  1.0

data_BaMg2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.69
_cell_length_b   4.82
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg2Ge
_chemical_formula_sum   'Ba1 Mg2 Ge1'
_cell_volume   116.24
_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  0.41  0.57  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.35  0.41  0.0  1.0
  Ge  Ge3  1  0.35  0.0  0.57  1.0

Ba Mg Mg Ge
BaMg2Ge crystallizes in the triclinic P1 space group. Ba(1) is bonded in a 1-coordinate geometry to two equivalent Mg(1) and three equivalent Ge(1) atoms. There is one shorter (2.74 Å) and one longer (3.36 Å) Ba(1)-Mg(1) bond length. There are a spread of Ba(1)-Ge(1) bond distances ranging from 2.55-3.64 Å. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Mg(2), and one Ge(1) atom. The Mg(1)-Mg(2) bond length is 2.55 Å. The Mg(1)-Ge(1) bond length is 2.95 Å. In the second Mg site, Mg(2) is bonded in a 1-coordinate geometry to one Mg(1) and one Ge(1) atom. The Mg(2)-Ge(1) bond length is 2.74 Å. Ge(1) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Mg(1), and one Mg(2) atom.