data_Zr2TcRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   142.27
_cell_angle_beta   122.73
_cell_angle_gamma   70.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TcRu
_chemical_formula_sum   'Zr2 Tc1 Ru1'
_cell_volume   71.48
_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  0.0  0.5  0.13  1.0
  Zr  Zr3  1  0.68  0.0  0.12  1.0
  Tc  Tc1  1  0.0  0.0  0.0  1.0
  Ru  Ru0  1  0.0  0.0  0.25  1.0

data_Zr2TcRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   4.99
_cell_length_c   5.21
_cell_angle_alpha   118.63
_cell_angle_beta   108.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TcRu
_chemical_formula_sum   'Zr2 Tc1 Ru1'
_cell_volume   71.48
_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  0.12  0.44  1.0
  Zr  Zr1  1  0.5  0.63  0.63  1.0
  Tc  Tc2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.25  0.25  1.0

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