data_Mg2TiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   3.17
_cell_length_c   9.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TiBi
_chemical_formula_sum   'Mg2 Ti1 Bi1'
_cell_volume   94.76
_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
  Mg  Mg1  1  0.0  0.0  0.35  1.0
  Mg  Mg2  1  0.03  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.85  1.0
  Bi  Bi0  1  0.03  0.0  0.69  1.0

data_Mg2TiBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   3.17
_cell_length_c   9.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TiBi
_chemical_formula_sum   'Mg2 Ti1 Bi1'
_cell_volume   94.76
_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
  Mg  Mg0  1  0.0  0.0  0.35  1.0
  Mg  Mg1  1  0.03  0.0  0.0  1.0
  Ti  Ti2  1  0.0  0.0  0.85  1.0
  Bi  Bi3  1  0.03  0.0  0.69  1.0

Mg Mg Ti Bi
Mg2TiBi crystallizes in the triclinic P1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted single-bond geometry to one Mg(2), four equivalent Mg(1), and one Bi(1) atom. The Mg(1)-Mg(2) bond length is 3.33 Å. All Mg(1)-Mg(1) bond lengths are 3.17 Å. The Mg(1)-Bi(1) bond length is 3.26 Å. In the second Mg site, Mg(2) is bonded in a single-bond geometry to one Mg(1) and one Ti(1) atom. The Mg(2)-Ti(1) bond length is 1.47 Å. Ti(1) is bonded in a linear geometry to one Mg(2) and one Bi(1) atom. The Ti(1)-Bi(1) bond length is 1.52 Å. Bi(1) is bonded in a single-bond geometry to one Mg(1) and one Ti(1) atom.