data_MgZr2Ta
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   4.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Ta
_chemical_formula_sum   'Mg1 Zr2 Ta1'
_cell_volume   83.94
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.22  0.0  0.12  1.0
  Zr  Zr3  1  0.0  0.22  0.12  1.0
  Ta  Ta1  1  0.22  0.22  0.0  1.0

data_MgZr2Ta
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   4.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgZr2Ta
_chemical_formula_sum   'Mg2 Zr4 Ta2'
_cell_volume   167.87
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Zr  Zr1  4  0.11  0.11  0.12  1.0
  Ta  Ta2  2  0.22  0.0  0.0  1.0

Mg Zr Zr Ta
MgZr2Ta is alpha Po structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two MgZr2Ta clusters. Mg(1) is bonded in a 3-coordinate geometry to two equivalent Zr(1) and one Ta(1) atom. Both Mg(1)-Zr(1) bond lengths are 1.12 Å. The Mg(1)-Ta(1) bond length is 1.40 Å. Zr(1) is bonded in a 2-coordinate geometry to one Mg(1) and one Ta(1) atom. The Zr(1)-Ta(1) bond length is 1.12 Å. Ta(1) is bonded in a 2-coordinate geometry to one Mg(1) and two equivalent Zr(1) atoms.