data_BaTcIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTcIr3
_chemical_formula_sum   'Ba1 Tc1 Ir3'
_cell_volume   124.3
_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
  Ba  Ba3  1  0.5  0.5  0.5  1.0
  Tc  Tc4  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.5  0.0  0.5  1.0
  Ir  Ir1  1  0.5  0.5  0.0  1.0
  Ir  Ir2  1  0.0  0.5  0.5  1.0

data_BaTcIr3
_symmetry_space_group_name_H-M   Pm-3m
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   221
_chemical_formula_structural   BaTcIr3
_chemical_formula_sum   'Ba1 Tc1 Ir3'
_cell_volume   124.3
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, z'
  17  'z, x, y'
  18  '-z, -x, -y'
  19  'z, -y, x'
  20  '-z, y, -x'
  21  'z, -x, -y'
  22  '-z, x, y'
  23  'z, y, -x'
  24  '-z, -y, x'
  25  '-z, x, -y'
  26  'z, -x, y'
  27  '-z, -y, -x'
  28  'z, y, x'
  29  '-z, -x, y'
  30  'z, x, -y'
  31  '-z, y, x'
  32  'z, -y, -x'
  33  'y, z, x'
  34  '-y, -z, -x'
  35  'x, z, -y'
  36  '-x, -z, y'
  37  '-y, z, -x'
  38  'y, -z, x'
  39  '-x, z, y'
  40  'x, -z, -y'
  41  '-y, -z, x'
  42  'y, z, -x'
  43  '-x, -z, -y'
  44  'x, z, y'
  45  'y, -z, -x'
  46  '-y, z, x'
  47  'x, -z, y'
  48  '-x, z, -y'
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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.5  0.5  0.5  1.0
  Ir  Ir2  3  0.0  0.0  0.5  1.0

Ba Tc Ir Ir Ir
BaTcIr3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Ba(1) is bonded to six equivalent Ir(1) atoms to form BaIr6 octahedra that share corners with six equivalent Ba(1)Ir6 octahedra and faces with eight equivalent Tc(1)Ir12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.47 Å) and three longer (2.52 Å) Ba(1)-Ir(1) bond lengths. Tc(1) is bonded to twelve equivalent Ir(1) atoms to form TcIr12 cuboctahedra that share corners with twelve equivalent Tc(1)Ir12 cuboctahedra, faces with six equivalent Tc(1)Ir12 cuboctahedra, and faces with eight equivalent Ba(1)Ir6 octahedra. There are a spread of Tc(1)-Ir(1) bond distances ranging from 3.50-3.56 Å. Ir(1) is bonded in a linear geometry to two equivalent Ba(1) and four equivalent Tc(1) atoms.