data_ZrVRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88
_cell_length_b   4.4
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   102.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrVRu2
_chemical_formula_sum   'Zr1 V1 Ru2'
_cell_volume   63.39
_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  0.86  0.2  0.83  1.0
  V  V2  1  0.97  0.0  0.35  1.0
  Ru  Ru0  1  0.76  0.0  0.92  1.0
  Ru  Ru1  1  0.78  0.2  0.41  1.0

data_ZrVRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.4
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   102.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrVRu2
_chemical_formula_sum   'Zr1 V1 Ru2'
_cell_volume   63.39
_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  0.86  0.2  0.83  1.0
  V  V1  1  0.97  0.0  0.35  1.0
  Ru  Ru2  1  0.76  0.0  0.92  1.0
  Ru  Ru3  1  0.78  0.2  0.41  1.0

Zr V Ru Ru
Zr V Ru Ru 0 2 o o o 1 3 o o o 