data_TaFe2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.71
_cell_length_b   2.71
_cell_length_c   7.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFe2Tc
_chemical_formula_sum   'Ta1 Fe2 Tc1'
_cell_volume   54.08
_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
  Ta  Ta2  1  0.0  0.0  0.67  1.0
  Fe  Fe0  1  0.36  0.36  0.72  1.0
  Fe  Fe1  1  0.36  0.36  0.63  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0

data_TaFe2Tc
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   7.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaFe2Tc
_chemical_formula_sum   'Ta2 Fe4 Tc2'
_cell_volume   108.16
_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
  Ta  Ta0  2  0.0  0.0  0.67  1.0
  Fe  Fe1  2  0.36  0.0  0.63  1.0
  Fe  Fe2  2  0.36  0.0  0.72  1.0
  Tc  Tc3  2  0.0  0.0  0.0  1.0

Ta Fe Fe Tc
Ta Fe Fe Tc 0 2 o o o 0 1 o o o 0 3 o o + 1 2 o o o 1 3 + o + 1 3 o + + 1 3 o o + 2 3 o o + 3 3 + o o 3 3 o + o 