data_MgZrNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   3.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrNi2
_chemical_formula_sum   'Mg1 Zr1 Ni2'
_cell_volume   62.27
_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  Zr3  1  0.17  0.0  0.0  1.0
  Ni  Ni1  1  0.58  0.61  0.53  1.0
  Ni  Ni2  1  0.58  0.39  0.53  1.0

data_MgZrNi2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.06
_cell_length_b   4.51
_cell_length_c   4.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   MgZrNi2
_chemical_formula_sum   'Mg1 Zr1 Ni2'
_cell_volume   62.28
_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  0.0  1.0
  Zr  Zr1  1  0.0  0.0  0.17  1.0
  Ni  Ni2  2  0.53  0.39  0.58  1.0

Mg Zr Ni Ni
Mg Zr Ni Ni 0 1 o o o 2 3 o o o 
MgZrNi2 crystallizes in the monoclinic Pm space group. Mg(1) is bonded in a distorted single-bond geometry to one Zr(1) and four equivalent Ni(1) atoms. The Mg(1)-Zr(1) bond length is 0.76 Å. There are two shorter (2.96 Å) and two longer (3.05 Å) Mg(1)-Ni(1) bond lengths. Zr(1) is bonded in a distorted single-bond geometry to one Mg(1) and four equivalent Ni(1) atoms. There are two shorter (2.96 Å) and two longer (3.05 Å) Zr(1)-Ni(1) bond lengths. Ni(1) is bonded in a 5-coordinate geometry to two equivalent Mg(1), two equivalent Zr(1), and one Ni(1) atom. The Ni(1)-Ni(1) bond length is 0.96 Å.