data_Mg2NiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.18
_cell_length_b   9.18
_cell_length_c   9.18
_cell_angle_alpha   19.84
_cell_angle_beta   19.84
_cell_angle_gamma   19.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2NiSn
_chemical_formula_sum   'Mg2 Ni1 Sn1'
_cell_volume   77.82
_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  0.85  1.0
  Mg  Mg1  1  0.0  0.0  0.13  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Sn  Sn3  1  0.0  0.0  0.49  1.0

data_Mg2NiSn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.47
_cell_length_b   3.16
_cell_length_c   9.18
_cell_angle_alpha   90.0
_cell_angle_beta   101.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2NiSn
_chemical_formula_sum   'Mg4 Ni2 Sn2'
_cell_volume   155.64
_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  0.87  1.0
  Mg  Mg1  2  0.0  0.0  0.15  1.0
  Ni  Ni2  2  0.0  0.0  0.0  1.0
  Sn  Sn3  2  0.0  0.0  0.51  1.0

Mg Mg Ni Sn
Mg Mg Ni Sn 0 2 o o + 0 3 o o o 1 2 o o o 1 3 o o o 3 3 o + - 3 3 + - o 3 3 + o - 
Mg2NiSn crystallizes in the monoclinic Cm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to one Ni(1) and one Sn(1) atom. The Mg(1)-Ni(1) bond length is 1.35 Å. The Mg(1)-Sn(1) bond length is 3.33 Å. In the second Mg site, Mg(2) is bonded in a single-bond geometry to one Ni(1) and one Sn(1) atom. The Mg(2)-Ni(1) bond length is 1.16 Å. The Mg(2)-Sn(1) bond length is 3.33 Å. Ni(1) is bonded in a linear geometry to one Mg(1) and one Mg(2) atom. Sn(1) is bonded in a distorted linear geometry to one Mg(1), one Mg(2), and six equivalent Sn(1) atoms. All Sn(1)-Sn(1) bond lengths are 3.16 Å.