data_Mg6NbSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   6.27
_cell_length_c   6.27
_cell_angle_alpha   60.84
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6NbSn
_chemical_formula_sum   'Mg6 Nb1 Sn1'
_cell_volume   171.39
_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  0.49  0.45  0.32  1.0
  Mg  Mg1  1  0.49  0.55  0.32  1.0
  Mg  Mg2  1  0.49  0.0  0.61  1.0
  Mg  Mg3  1  0.0  0.44  0.53  1.0
  Mg  Mg4  1  0.0  0.56  0.53  1.0
  Mg  Mg5  1  0.0  0.0  0.79  1.0
  Nb  Nb6  1  0.0  0.0  0.22  1.0
  Sn  Sn7  1  0.49  0.0  0.94  1.0

data_Mg6NbSn
_symmetry_space_group_name_H-M   Pm
_cell_length_a   6.27
_cell_length_b   4.99
_cell_length_c   6.27
_cell_angle_alpha   90.0
_cell_angle_beta   119.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Mg6NbSn
_chemical_formula_sum   'Mg6 Nb1 Sn1'
_cell_volume   171.39
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.21  1.0
  Mg  Mg1  1  0.0  0.5  0.39  1.0
  Mg  Mg2  1  0.44  0.0  0.47  1.0
  Mg  Mg3  1  0.45  0.5  0.68  1.0
  Mg  Mg4  1  0.55  0.5  0.68  1.0
  Mg  Mg5  1  0.56  0.0  0.47  1.0
  Nb  Nb6  1  0.0  0.0  0.78  1.0
  Sn  Sn7  1  0.0  0.5  0.06  1.0

Mg Mg Mg Mg Mg Mg Nb Sn
Mg6NbSn crystallizes in the triclinic P1 space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to one Mg(2) atom. The Mg(1)-Mg(2) bond length is 0.68 Å. In the second Mg site, Mg(2) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one Sn(1) atom. The Mg(2)-Sn(1) bond length is 2.64 Å. In the third Mg site, Mg(3) is bonded in a distorted single-bond geometry to two equivalent Mg(6) and one Sn(1) atom. There is one shorter (2.72 Å) and one longer (2.77 Å) Mg(3)-Mg(6) bond length. The Mg(3)-Sn(1) bond length is 2.11 Å. In the fourth Mg site, Mg(4) is bonded in a distorted single-bond geometry to one Mg(5) and one Mg(6) atom. The Mg(4)-Mg(5) bond length is 0.79 Å. The Mg(4)-Mg(6) bond length is 2.41 Å. In the fifth Mg site, Mg(5) is bonded in a 2-coordinate geometry to one Mg(4) and one Nb(1) atom. The Mg(5)-Nb(1) bond length is 2.47 Å. In the sixth Mg site, Mg(6) is bonded in a 7-coordinate geometry to one Mg(4), two equivalent Mg(3), two equivalent Nb(1), and two equivalent Sn(1) atoms. There is one shorter (2.68 Å) and one longer (3.59 Å) Mg(6)-Nb(1) bond length. There is one shorter (2.65 Å) and one longer (2.70 Å) Mg(6)-Sn(1) bond length. Nb(1) is bonded in a 2-coordinate geometry to one Mg(5), two equivalent Mg(6), and two equivalent Sn(1) atoms. There is one shorter (3.01 Å) and one longer (3.06 Å) Nb(1)-Sn(1) bond length. Sn(1) is bonded in a 6-coordinate geometry to one Mg(2), one Mg(3), two equivalent Mg(6), and two equivalent Nb(1) atoms.