data_MgCr2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   6.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCr2Ir
_chemical_formula_sum   'Mg1 Cr2 Ir1'
_cell_volume   55.22
_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  Mg3  1  0.0  0.0  0.78  1.0
  Cr  Cr0  1  0.47  0.47  0.29  1.0
  Cr  Cr1  1  0.0  0.0  0.42  1.0
  Ir  Ir2  1  0.47  0.47  0.05  1.0

data_MgCr2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   6.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgCr2Ir
_chemical_formula_sum   'Mg2 Cr4 Ir2'
_cell_volume   110.44
_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  0.78  1.0
  Cr  Cr1  2  0.0  0.0  0.42  1.0
  Cr  Cr2  2  0.47  0.0  0.29  1.0
  Ir  Ir3  2  0.47  0.0  0.05  1.0

Mg Cr Cr Ir
Mg Cr Cr Ir 0 3 - - + 0 3 - o + 0 3 o - + 0 3 o o + 0 0 + o o 0 0 o + o 0 2 o o o 1 3 o o o 1 2 + + o 1 2 + o o 1 2 o + o 1 2 o o o 
MgCr2Ir crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 5-coordinate geometry to one Cr(2) and four equivalent Ir(1) atoms. The Mg(1)-Cr(2) bond length is 2.28 Å. There are a spread of Mg(1)-Ir(1) bond distances ranging from 2.62-2.78 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a single-bond geometry to four equivalent Cr(2) and one Ir(1) atom. There are a spread of Cr(1)-Cr(2) bond distances ranging from 2.14-2.34 Å. The Cr(1)-Ir(1) bond length is 1.54 Å. In the second Cr site, Cr(2) is bonded in a 5-coordinate geometry to one Mg(1) and four equivalent Cr(1) atoms. Ir(1) is bonded in a distorted single-bond geometry to four equivalent Mg(1) and one Cr(1) atom.