data_BaFe2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   7.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFe2Tc
_chemical_formula_sum   'Ba1 Fe2 Tc1'
_cell_volume   76.84
_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  0.57  0.57  0.83  1.0
  Fe  Fe1  1  0.0  0.0  0.74  1.0
  Fe  Fe2  1  0.57  0.57  0.91  1.0
  Tc  Tc3  1  0.0  0.0  0.15  1.0

data_BaFe2Tc
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   7.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaFe2Tc
_chemical_formula_sum   'Ba2 Fe4 Tc2'
_cell_volume   153.68
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.07  0.5  0.83  1.0
  Fe  Fe1  2  0.0  0.0  0.74  1.0
  Fe  Fe2  2  0.07  0.5  0.91  1.0
  Tc  Tc3  2  0.0  0.0  0.15  1.0

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