data_BaTi2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   8.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTi2Tc
_chemical_formula_sum   'Ba1 Ti2 Tc1'
_cell_volume   91.39
_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  0.94  0.0  0.38  1.0
  Ti  Ti2  1  0.63  0.62  0.38  1.0
  Ti  Ti3  1  0.47  0.62  0.39  1.0
  Tc  Tc1  1  0.0  0.0  0.0  1.0

data_BaTi2Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   8.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTi2Tc
_chemical_formula_sum   'Ba1 Ti2 Tc1'
_cell_volume   91.39
_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  0.94  0.0  0.38  1.0
  Ti  Ti1  1  0.47  0.62  0.39  1.0
  Ti  Ti2  1  0.63  0.62  0.38  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0

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