data_ZrTcAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   2.89
_cell_length_c   8.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTcAu2
_chemical_formula_sum   'Zr1 Tc1 Au2'
_cell_volume   72.36
_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  Zr3  1  0.0  0.0  0.36  1.0
  Tc  Tc2  1  0.75  0.0  0.43  1.0
  Au  Au0  1  0.75  0.0  0.03  1.0
  Au  Au1  1  0.0  0.0  0.64  1.0

data_ZrTcAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   2.89
_cell_length_c   8.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTcAu2
_chemical_formula_sum   'Zr1 Tc1 Au2'
_cell_volume   72.36
_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  0.0  0.36  1.0
  Tc  Tc1  1  0.75  0.0  0.43  1.0
  Au  Au2  1  0.0  0.0  0.64  1.0
  Au  Au3  1  0.75  0.0  0.03  1.0

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