data_CaAs2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   8.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAs2Ir
_chemical_formula_sum   'Ca1 As2 Ir1'
_cell_volume   83.75
_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
  Ca  Ca2  1  0.0  0.0  0.57  1.0
  As  As0  1  0.0  0.0  0.14  1.0
  As  As1  1  0.54  0.54  0.38  1.0
  Ir  Ir3  1  0.54  0.54  0.85  1.0

data_CaAs2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   8.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaAs2Ir
_chemical_formula_sum   'Ca2 As4 Ir2'
_cell_volume   167.5
_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
  Ca  Ca0  2  0.0  0.0  0.57  1.0
  As  As1  2  0.0  0.0  0.14  1.0
  As  As2  2  0.04  0.5  0.38  1.0
  Ir  Ir3  2  0.04  0.5  0.85  1.0

Ca As As Ir
CaIrAs2 crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent Ir(1) and four equivalent As(2) atoms. There are a spread of Ca(1)-Ir(1) bond distances ranging from 3.11-3.37 Å. There are a spread of Ca(1)-As(2) bond distances ranging from 2.60-2.91 Å. Ir(1) is bonded in a 4-coordinate geometry to four equivalent Ca(1) and one As(1) atom. The Ir(1)-As(1) bond length is 3.29 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to one Ir(1), three equivalent As(2), and four equivalent As(1) atoms. There is one shorter (2.89 Å) and two longer (3.04 Å) As(1)-As(2) bond lengths. All As(1)-As(1) bond lengths are 3.09 Å. In the second As site, As(2) is bonded in a 4-coordinate geometry to four equivalent Ca(1) and three equivalent As(1) atoms.