data_MgCrIn4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   5.79
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCrIn4
_chemical_formula_sum   'Mg1 Cr1 In4'
_cell_volume   137.01
_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  Mg5  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.05  0.05  0.05  1.0
  In  In1  1  0.07  0.07  0.11  1.0
  In  In2  1  0.07  0.11  0.07  1.0
  In  In3  1  0.11  0.07  0.07  1.0
  In  In4  1  0.11  0.11  0.11  1.0

data_MgCrIn4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   14.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgCrIn4
_chemical_formula_sum   'Mg3 Cr3 In12'
_cell_volume   411.02
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Cr  Cr1  3  0.0  0.0  0.95  1.0
  In  In2  9  0.01  0.03  0.92  1.0
  In  In3  3  0.0  0.0  0.89  1.0

Mg Cr In In In In
MgCrIn4 is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three MgCrIn4 clusters. Mg(1) is bonded in a single-bond geometry to one Cr(1) atom. The Mg(1)-Cr(1) bond length is 0.65 Å. Cr(1) is bonded in a distorted single-bond geometry to one Mg(1) and three equivalent In(1) atoms. All Cr(1)-In(1) bond lengths are 0.57 Å. There are two inequivalent In sites. In the first In site, In(2) is bonded in a 3-coordinate geometry to three equivalent In(1) atoms. All In(2)-In(1) bond lengths are 0.44 Å. In the second In site, In(1) is bonded in a 2-coordinate geometry to one Cr(1), one In(2), and two equivalent In(1) atoms. Both In(1)-In(1) bond lengths are 0.25 Å.