data_Zr2MnAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   3.33
_cell_angle_alpha   91.36
_cell_angle_beta   91.36
_cell_angle_gamma   92.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2MnAl
_chemical_formula_sum   'Zr2 Mn1 Al1'
_cell_volume   70.55
_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
  Zr  Zr2  1  0.53  0.67  0.66  1.0
  Zr  Zr3  1  0.53  0.33  0.66  1.0
  Mn  Mn1  1  0.18  0.0  0.0  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Zr2MnAl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   4.61
_cell_length_c   4.61
_cell_angle_alpha   92.75
_cell_angle_beta   91.36
_cell_angle_gamma   91.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2MnAl
_chemical_formula_sum   'Zr2 Mn1 Al1'
_cell_volume   70.55
_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
  Zr  Zr0  1  0.66  0.53  0.33  1.0
  Zr  Zr1  1  0.66  0.53  0.67  1.0
  Mn  Mn2  1  0.0  0.18  0.0  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0

Zr Zr Mn Al
Zr2MnAl crystallizes in the triclinic P1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 3-coordinate geometry to one Zr(2), one Mn(1), and one Al(1) atom. The Zr(1)-Zr(2) bond length is 1.54 Å. The Zr(1)-Mn(1) bond length is 2.55 Å. The Zr(1)-Al(1) bond length is 2.78 Å. In the second Zr site, Zr(2) is bonded in a 4-coordinate geometry to one Zr(1), two equivalent Mn(1), and one Al(1) atom. There is one shorter (2.49 Å) and one longer (3.05 Å) Zr(2)-Mn(1) bond length. The Zr(2)-Al(1) bond length is 2.92 Å. Mn(1) is bonded in a distorted single-bond geometry to one Zr(1), two equivalent Zr(2), and one Al(1) atom. The Mn(1)-Al(1) bond length is 0.82 Å. Al(1) is bonded in a distorted single-bond geometry to one Zr(1), one Zr(2), and one Mn(1) atom.