data_BaMgTlTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMgTlTc
_chemical_formula_sum   'Ba1 Mg1 Tl1 Tc1'
_cell_volume   98.23
_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  0.83  0.83  0.83  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.49  0.49  0.49  1.0
  Tc  Tc2  1  0.66  0.66  0.66  1.0

data_BaMgTlTc
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaMgTlTc
_chemical_formula_sum   'Ba3 Mg3 Tl3 Tc3'
_cell_volume   294.7
_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  0.17  1.0
  Mg  Mg1  3  0.0  0.0  0.0  1.0
  Tl  Tl2  3  0.0  0.0  0.51  1.0
  Tc  Tc3  3  0.0  0.0  0.34  1.0

Ba Mg Tl Tc
Ba Mg Tl Tc 0 3 o o o 0 1 + + + 2 3 o o o 
BaMgTcTl crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 5-coordinate geometry to one Mg(1), one Tc(1), and three equivalent Tl(1) atoms. The Ba(1)-Mg(1) bond length is 2.14 Å. The Ba(1)-Tc(1) bond length is 2.14 Å. All Ba(1)-Tl(1) bond lengths are 2.99 Å. Mg(1) is bonded to one Ba(1) and three equivalent Tc(1) atoms to form distorted MgBaTc3 trigonal pyramids that share  a cornercorner with one Tc(1)BaMg3Tl trigonal bipyramid, corners with six equivalent Mg(1)BaTc3 trigonal pyramids, and edges with three equivalent Tl(1)Ba3Tc trigonal pyramids. All Mg(1)-Tc(1) bond lengths are 2.99 Å. Tc(1) is bonded to one Ba(1), three equivalent Mg(1), and one Tl(1) atom to form distorted TcBaMg3Tl trigonal bipyramids that share corners with six equivalent Tc(1)BaMg3Tl trigonal bipyramids,  a cornercorner with one Mg(1)BaTc3 trigonal pyramid, and corners with three equivalent Tl(1)Ba3Tc trigonal pyramids. The Tc(1)-Tl(1) bond length is 2.14 Å. Tl(1) is bonded to three equivalent Ba(1) and one Tc(1) atom to form TlBa3Tc trigonal pyramids that share corners with three equivalent Tc(1)BaMg3Tl trigonal bipyramids, corners with six equivalent Tl(1)Ba3Tc trigonal pyramids, and edges with three equivalent Mg(1)BaTc3 trigonal pyramids.