data_LaAs3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAs3Ir
_chemical_formula_sum   'La1 As3 Ir1'
_cell_volume   118.73
_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
  La  La4  1  0.0  0.0  0.0  1.0
  As  As0  1  0.46  0.0  0.46  1.0
  As  As1  1  0.46  0.46  0.0  1.0
  As  As2  1  0.0  0.46  0.46  1.0
  Ir  Ir3  1  0.46  0.46  0.46  1.0

data_LaAs3Ir
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.95
_cell_length_b   6.95
_cell_length_c   8.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaAs3Ir
_chemical_formula_sum   'La3 As9 Ir3'
_cell_volume   356.18
_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
  La  La0  3  0.0  0.0  0.0  1.0
  As  As1  9  0.03  0.51  0.97  1.0
  Ir  Ir2  3  0.0  0.0  0.46  1.0

La As As As Ir
LaIrAs3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. La(1) is bonded to twelve equivalent As(1) atoms to form LaAs12 cuboctahedra that share corners with twelve equivalent La(1)As12 cuboctahedra, faces with six equivalent La(1)As12 cuboctahedra, and faces with eight equivalent Ir(1)As6 octahedra. There are a spread of La(1)-As(1) bond distances ranging from 3.18-3.77 Å. Ir(1) is bonded to six equivalent As(1) atoms to form IrAs6 octahedra that share corners with six equivalent Ir(1)As6 octahedra and faces with eight equivalent La(1)As12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.25 Å) and three longer (2.67 Å) Ir(1)-As(1) bond lengths. As(1) is bonded to four equivalent La(1) and two equivalent Ir(1) atoms to form a mixture of distorted edge, corner, and face-sharing AsLa4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°.