data_ZrTc2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   2.82
_cell_angle_alpha   99.84
_cell_angle_beta   99.84
_cell_angle_gamma   118.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTc2Ru
_chemical_formula_sum   'Zr1 Tc2 Ru1'
_cell_volume   63.97
_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  0.0  1.0
  Tc  Tc1  1  0.87  0.75  0.33  1.0
  Tc  Tc2  1  0.87  0.25  0.33  1.0
  Ru  Ru0  1  0.68  0.0  0.0  1.0

data_ZrTc2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   5.16
_cell_length_c   5.23
_cell_angle_alpha   116.08
_cell_angle_beta   99.84
_cell_angle_gamma   101.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTc2Ru
_chemical_formula_sum   'Zr1 Tc2 Ru1'
_cell_volume   63.97
_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  0.0  1.0
  Tc  Tc1  1  0.08  0.75  0.63  1.0
  Tc  Tc2  1  0.57  0.25  0.12  1.0
  Ru  Ru3  1  -0.0  0.0  0.68  1.0

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