data_BaInFeTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaInFeTc
_chemical_formula_sum   'Ba1 In1 Fe1 Tc1'
_cell_volume   86.21
_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  Ba0  1  0.51  0.51  0.51  1.0
  In  In2  1  0.26  0.26  0.26  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Tc  Tc3  1  0.75  0.75  0.75  1.0

data_BaInFeTc
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   12.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaInFeTc
_chemical_formula_sum   'Ba3 In3 Fe3 Tc3'
_cell_volume   258.64
_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
  Ba  Ba0  3  0.0  0.0  0.49  1.0
  In  In1  3  0.0  0.0  0.74  1.0
  Fe  Fe2  3  0.0  0.0  -0.0  1.0
  Tc  Tc3  3  0.0  0.0  0.25  1.0

Ba In Fe Tc
Ba In Fe Tc 0 2 o o + 0 2 o + o 0 2 o + + 0 2 + o o 0 2 + o + 0 2 + + o 0 1 o o o 0 1 o o + 0 1 + o o 0 1 o + o 0 3 o - o 0 3 - o o 0 3 o o - 0 3 o o o 1 2 o o o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 - - o 1 3 - o - 1 3 - o o 1 3 o - - 1 3 o - o 1 3 o o - 2 3 - - - 2 3 - - o 2 3 o - - 2 3 - o - 
BaTcFeIn crystallizes in the trigonal R3m space group. Ba(1) is bonded in a distorted body-centered cubic geometry to four equivalent Tc(1), six equivalent Fe(1), and four equivalent In(1) atoms. There is one shorter (3.00 Å) and three longer (3.05 Å) Ba(1)-Tc(1) bond lengths. There are three shorter (3.46 Å) and three longer (3.55 Å) Ba(1)-Fe(1) bond lengths. There is one shorter (3.00 Å) and three longer (3.05 Å) Ba(1)-In(1) bond lengths. Tc(1) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Fe(1) atoms. There is one shorter (3.00 Å) and three longer (3.05 Å) Tc(1)-Fe(1) bond lengths. Fe(1) is bonded in a 14-coordinate geometry to six equivalent Ba(1), four equivalent Tc(1), and four equivalent In(1) atoms. There are three shorter (3.00 Å) and one longer (3.15 Å) Fe(1)-In(1) bond length. In(1) is bonded in a 4-coordinate geometry to four equivalent Ba(1) and four equivalent Fe(1) atoms.