data_Zr2FeTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   135.18
_cell_angle_beta   121.09
_cell_angle_gamma   76.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2FeTc
_chemical_formula_sum   'Zr2 Fe1 Tc1'
_cell_volume   67.56
_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
  Zr  Zr2  1  0.85  0.0  0.74  1.0
  Zr  Zr3  1  0.0  0.39  0.07  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.0  0.0  0.81  1.0

data_Zr2FeTc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   4.78
_cell_length_c   4.86
_cell_angle_alpha   119.46
_cell_angle_beta   112.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2FeTc
_chemical_formula_sum   'Zr2 Fe1 Tc1'
_cell_volume   67.56
_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
  Zr  Zr0  1  0.0  0.74  0.88  1.0
  Zr  Zr1  1  0.61  0.68  0.68  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Tc  Tc3  1  0.0  0.81  0.81  1.0

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