data_Ba3Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.19
_cell_length_b   8.19
_cell_length_c   8.19
_cell_angle_alpha   152.66
_cell_angle_beta   136.25
_cell_angle_gamma   52.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Tc
_chemical_formula_sum   'Ba3 Tc1'
_cell_volume   173.83
_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  0.0  0.05  0.91  1.0
  Ba  Ba1  1  0.0  0.0  0.35  1.0
  Ba  Ba2  1  0.94  0.0  0.44  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0

data_Ba3Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   6.1
_cell_length_c   8.19
_cell_angle_alpha   111.87
_cell_angle_beta   103.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Tc
_chemical_formula_sum   'Ba3 Tc1'
_cell_volume   173.83
_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  0.09  0.14  0.14  1.0
  Ba  Ba1  1  0.5  0.56  0.5  1.0
  Ba  Ba2  1  0.65  0.65  0.65  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0

Ba Ba Ba Tc
Ba Ba Ba Tc 0 3 o o + 1 2 - o o 