data_Zr3Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   4.84
_cell_length_c   4.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Tc
_chemical_formula_sum   'Zr3 Tc1'
_cell_volume   80.1
_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  Zr1  1  0.7  0.0  0.01  1.0
  Zr  Zr2  1  0.0  0.42  0.02  1.0
  Zr  Zr3  1  0.0  0.0  0.45  1.0
  Tc  Tc0  1  0.7  0.42  0.49  1.0

data_Zr3Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   4.84
_cell_length_c   4.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Tc
_chemical_formula_sum   'Zr3 Tc1'
_cell_volume   80.1
_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  0.42  0.02  1.0
  Zr  Zr1  1  0.0  0.0  0.45  1.0
  Zr  Zr2  1  0.7  0.0  0.01  1.0
  Tc  Tc3  1  0.7  0.42  0.49  1.0

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