data_Zr2Ru3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Ru3
_chemical_formula_sum   'Zr2 Ru3'
_cell_volume   94.01
_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  0.57  0.06  1.0
  Zr  Zr4  1  0.22  0.28  0.43  1.0
  Ru  Ru0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.57  0.73  1.0
  Ru  Ru2  1  0.22  0.28  0.77  1.0

data_Zr2Ru3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Ru3
_chemical_formula_sum   'Zr2 Ru3'
_cell_volume   94.01
_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  0.57  0.06  1.0
  Zr  Zr1  1  0.22  0.28  0.43  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.57  0.73  1.0
  Ru  Ru4  1  0.22  0.28  0.77  1.0

Zr Zr Ru Ru Ru