data_BaTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.95
_cell_length_b   6.95
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTc2
_chemical_formula_sum   'Ba4 Tc8'
_cell_volume   336.37
_cell_formula_units_Z   4
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  0.48  0.0  0.48  1.0
  Ba  Ba1  1  0.0  0.48  0.48  1.0
  Ba  Ba2  1  0.0  0.0  0.0  1.0
  Ba  Ba3  1  0.48  0.48  0.0  1.0
  Tc  Tc4  1  0.62  0.09  0.34  1.0
  Tc  Tc5  1  0.34  0.86  0.62  1.0
  Tc  Tc6  1  0.09  0.34  0.62  1.0
  Tc  Tc7  1  0.86  0.62  0.34  1.0
  Tc  Tc8  1  0.34  0.62  0.09  1.0
  Tc  Tc9  1  0.62  0.34  0.86  1.0
  Tc  Tc10  1  0.86  0.86  0.86  1.0
  Tc  Tc11  1  0.09  0.09  0.09  1.0

data_BaTc2
_symmetry_space_group_name_H-M   R3
_cell_length_a   9.84
_cell_length_b   9.84
_cell_length_c   12.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   BaTc2
_chemical_formula_sum   'Ba12 Tc24'
_cell_volume   1009.1
_cell_formula_units_Z   12
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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  9  0.02  0.51  0.98  1.0
  Ba  Ba1  3  0.0  0.0  0.0  1.0
  Tc  Tc2  9  0.01  0.74  0.61  1.0
  Tc  Tc3  9  0.08  0.4  0.02  1.0
  Tc  Tc4  3  0.0  0.0  0.09  1.0
  Tc  Tc5  3  0.0  0.0  0.86  1.0

Ba Ba Ba Ba Tc Tc Tc Tc Tc Tc Tc Tc
Ba Ba Ba Ba Tc Tc Tc Tc Tc Tc Tc Tc 0 5 o - o 0 4 o o o 1 7 - o o 1 6 o o o 2 11 o o o 2 10 - - - 3 8 o o o 3 9 o o - 