data_ZrSi2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   4.83
_cell_angle_alpha   102.18
_cell_angle_beta   102.18
_cell_angle_gamma   39.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSi2Ru
_chemical_formula_sum   'Zr1 Si2 Ru1'
_cell_volume   63.43
_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  0.8  0.0  0.45  1.0
  Si  Si1  1  0.99  0.0  0.05  1.0
  Si  Si2  1  0.41  0.0  0.78  1.0
  Ru  Ru0  1  0.16  0.0  0.79  1.0

data_ZrSi2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   4.6
_cell_length_c   4.83
_cell_angle_alpha   102.18
_cell_angle_beta   90.0
_cell_angle_gamma   109.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSi2Ru
_chemical_formula_sum   'Zr1 Si2 Ru1'
_cell_volume   63.43
_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  0.2  0.55  1.0
  Si  Si1  1  0.0  0.01  0.95  1.0
  Si  Si2  1  0.0  0.59  0.22  1.0
  Ru  Ru3  1  0.0  0.84  0.21  1.0

Zr Si Si Ru
Zr Si Si Ru 0 1 o o o 0 3 + o o 1 3 + o - 2 3 o o o 