data_MnAs2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.9
_cell_length_b   7.9
_cell_length_c   7.9
_cell_angle_alpha   21.48
_cell_angle_beta   21.48
_cell_angle_gamma   21.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAs2Ir
_chemical_formula_sum   'Mn1 As2 Ir1'
_cell_volume   57.95
_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
  Mn  Mn3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.23  1.0
  As  As1  1  0.0  0.0  0.92  1.0
  Ir  Ir2  1  0.0  0.0  0.57  1.0

data_MnAs2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.1
_cell_length_b   2.95
_cell_length_c   7.9
_cell_angle_alpha   90.0
_cell_angle_beta   102.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnAs2Ir
_chemical_formula_sum   'Mn2 As4 Ir2'
_cell_volume   115.9
_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
  Mn  Mn0  2  0.0  0.0  0.0  1.0
  As  As1  2  -0.0  0.0  0.08  1.0
  As  As2  2  0.0  0.0  0.77  1.0
  Ir  Ir3  2  0.0  0.0  0.43  1.0

Mn As As Ir
Mn As As Ir 0 2 o o - 0 1 o o o 0 3 o o - 1 3 o o o 2 3 o o o 3 3 o + - 3 3 + - o 3 3 + o - 
MnIrAs2 crystallizes in the monoclinic Cm space group. Mn(1) is bonded in a distorted single-bond geometry to one As(1) and one As(2) atom. The Mn(1)-As(1) bond length is 1.80 Å. The Mn(1)-As(2) bond length is 0.64 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to six Ir(1,1); one As(1); and one As(2) atom to form a mixture of distorted corner and edge-sharing IrAs2Ir6 hexagonal bipyramids. All Ir(1)-Ir(1,1) bond lengths are 2.95 Å. The Ir(1)-As(1) bond length is 2.73 Å. The Ir(1)-As(2) bond length is 2.73 Å. In the second Ir site, Ir(1) is bonded to six Ir(1,1); one As(1); and one As(2) atom to form a mixture of distorted corner and edge-sharing IrAs2Ir6 hexagonal bipyramids. Both Ir(1)-Ir(1) bond lengths are 2.95 Å. The Ir(1)-As(1) bond length is 2.73 Å. The Ir(1)-As(2) bond length is 2.73 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a single-bond geometry to one Mn(1) and one Ir(1) atom. In the second As site, As(2) is bonded in a single-bond geometry to one Mn(1) and one Ir(1) atom.