data_MgIn3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgIn3Ni
_chemical_formula_sum   'Mg1 In3 Ni1'
_cell_volume   124.73
_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  Mg1  1  0.0  0.0  0.0  1.0
  In  In2  1  0.5  0.0  0.5  1.0
  In  In3  1  0.5  0.5  0.0  1.0
  In  In4  1  0.0  0.5  0.5  1.0
  Ni  Ni0  1  0.5  0.5  0.5  1.0

data_MgIn3Ni
_symmetry_space_group_name_H-M   Pm-3m
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   221
_chemical_formula_structural   MgIn3Ni
_chemical_formula_sum   'Mg1 In3 Ni1'
_cell_volume   124.73
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, z'
  17  'z, x, y'
  18  '-z, -x, -y'
  19  'z, -y, x'
  20  '-z, y, -x'
  21  'z, -x, -y'
  22  '-z, x, y'
  23  'z, y, -x'
  24  '-z, -y, x'
  25  '-z, x, -y'
  26  'z, -x, y'
  27  '-z, -y, -x'
  28  'z, y, x'
  29  '-z, -x, y'
  30  'z, x, -y'
  31  '-z, y, x'
  32  'z, -y, -x'
  33  'y, z, x'
  34  '-y, -z, -x'
  35  'x, z, -y'
  36  '-x, -z, y'
  37  '-y, z, -x'
  38  'y, -z, x'
  39  '-x, z, y'
  40  'x, -z, -y'
  41  '-y, -z, x'
  42  'y, z, -x'
  43  '-x, -z, -y'
  44  'x, z, y'
  45  'y, -z, -x'
  46  '-y, z, x'
  47  'x, -z, y'
  48  '-x, z, -y'
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
  In  In1  3  0.0  0.5  0.5  1.0
  Ni  Ni2  1  0.5  0.5  0.5  1.0

Mg In In In Ni
MgNiIn3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Mg(1) is bonded to twelve equivalent In(1) atoms to form MgIn12 cuboctahedra that share corners with twelve equivalent Mg(1)In12 cuboctahedra, faces with six equivalent Mg(1)In12 cuboctahedra, and faces with eight equivalent Ni(1)In6 octahedra. There are a spread of Mg(1)-In(1) bond distances ranging from 3.52-3.55 Å. Ni(1) is bonded to six equivalent In(1) atoms to form NiIn6 octahedra that share corners with six equivalent Ni(1)In6 octahedra and faces with eight equivalent Mg(1)In12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.49 Å) and three longer (2.51 Å) Ni(1)-In(1) bond lengths. In(1) is bonded in a distorted linear geometry to four equivalent Mg(1) and two equivalent Ni(1) atoms.