data_Mg2TaAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   5.1
_cell_length_c   5.2
_cell_angle_alpha   90.0
_cell_angle_beta   94.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TaAl
_chemical_formula_sum   'Mg2 Ta1 Al1'
_cell_volume   75.06
_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  0.13  0.55  0.34  1.0
  Mg  Mg2  1  0.29  0.55  0.85  1.0
  Ta  Ta3  1  0.21  0.0  0.59  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Mg2TaAl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   5.1
_cell_length_c   5.2
_cell_angle_alpha   90.0
_cell_angle_beta   94.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TaAl
_chemical_formula_sum   'Mg2 Ta1 Al1'
_cell_volume   75.06
_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  0.13  0.55  0.34  1.0
  Mg  Mg1  1  0.29  0.55  0.85  1.0
  Ta  Ta2  1  0.21  0.0  0.59  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0

Mg Mg Ta Al
Mg Mg Ta Al 0 3 o + o 0 0 + o o 0 2 o o o 0 2 o + o 0 1 o o - 0 1 o o o 1 2 o o o 1 2 o + o 1 3 o o + 1 3 o + + 1 3 + + + 1 1 + o o 2 3 o o + 2 3 + o + 2 2 + o o 3 3 + o o 
Mg2TaAl crystallizes in the triclinic P1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 7-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Ta(1), and two equivalent Al(1) atoms. Both Mg(1)-Mg(1) bond lengths are 2.84 Å. There is one shorter (2.60 Å) and one longer (2.68 Å) Mg(1)-Mg(2) bond length. There is one shorter (2.65 Å) and one longer (3.12 Å) Mg(1)-Ta(1) bond length. There is one shorter (2.88 Å) and one longer (3.32 Å) Mg(1)-Al(1) bond length. In the second Mg site, Mg(2) is bonded in a 9-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Ta(1), and three equivalent Al(1) atoms. Both Mg(2)-Mg(2) bond lengths are 2.84 Å. There is one shorter (2.65 Å) and one longer (3.12 Å) Mg(2)-Ta(1) bond length. There are a spread of Mg(2)-Al(1) bond distances ranging from 2.57-3.11 Å. Ta(1) is bonded in a 9-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Ta(1), and three equivalent Al(1) atoms. Both Ta(1)-Ta(1) bond lengths are 2.84 Å. There are a spread of Ta(1)-Al(1) bond distances ranging from 2.24-3.09 Å. Al(1) is bonded in a 10-coordinate geometry to two equivalent Mg(1), three equivalent Mg(2), three equivalent Ta(1), and two equivalent Al(1) atoms. Both Al(1)-Al(1) bond lengths are 2.84 Å.