data_LiAs2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   3.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAs2Ir
_chemical_formula_sum   'Li1 As2 Ir1'
_cell_volume   61.94
_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
  Li  Li3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.39  0.2  0.55  1.0
  As  As1  1  0.39  0.8  0.55  1.0
  Ir  Ir2  1  0.78  0.0  0.0  1.0

data_LiAs2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   104.67
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAs2Ir
_chemical_formula_sum   'Li1 As2 Ir1'
_cell_volume   61.94
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  As  As1  1  0.55  0.39  0.2  1.0
  As  As2  1  0.55  0.39  0.8  1.0
  Ir  Ir3  1  0.0  0.78  0.0  1.0

Li As As Ir
Li As As Ir 0 3 - o o 1 2 o - o 
LiIrAs2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a distorted single-bond geometry to one Ir(1), two equivalent As(1), and two equivalent As(2) atoms. The Li(1)-Ir(1) bond length is 1.02 Å. There is one shorter (2.25 Å) and one longer (2.46 Å) Li(1)-As(1) bond length. There is one shorter (2.59 Å) and one longer (2.77 Å) Li(1)-As(2) bond length. Ir(1) is bonded in a single-bond geometry to one Li(1) and two equivalent As(2) atoms. There is one shorter (2.25 Å) and one longer (2.46 Å) Ir(1)-As(2) bond length. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 3-coordinate geometry to two equivalent Li(1) and two equivalent As(2) atoms. There is one shorter (1.83 Å) and one longer (2.71 Å) As(1)-As(2) bond length. In the second As site, As(2) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Ir(1), and two equivalent As(1) atoms.