data_Ba3Tc5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Tc5
_chemical_formula_sum   'Ba3 Tc5'
_cell_volume   185.31
_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  0.78  0.0  0.0  1.0
  Ba  Ba1  1  0.78  0.86  0.48  1.0
  Ba  Ba2  1  0.78  0.14  0.48  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0
  Tc  Tc4  1  0.89  0.47  0.0  1.0
  Tc  Tc5  1  0.89  0.53  0.0  1.0
  Tc  Tc6  1  0.14  0.0  0.48  1.0
  Tc  Tc7  1  0.42  0.0  0.48  1.0

data_Ba3Tc5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.95
_cell_length_b   6.23
_cell_length_c   6.23
_cell_angle_alpha   105.27
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Tc5
_chemical_formula_sum   'Ba3 Tc5'
_cell_volume   185.31
_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  0.78  0.0  1.0
  Ba  Ba1  1  0.48  0.78  0.14  1.0
  Ba  Ba2  1  0.48  0.78  0.86  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0
  Tc  Tc4  1  0.0  0.89  0.53  1.0
  Tc  Tc5  1  0.0  0.89  0.47  1.0
  Tc  Tc6  1  0.48  0.14  0.0  1.0
  Tc  Tc7  1  0.48  0.42  0.0  1.0

Ba Ba Ba Tc Tc Tc Tc Tc
Ba Ba Ba Tc Tc Tc Tc Tc 0 3 + o o 1 2 o + o 4 5 o o o 6 7 o o o 