data_Zr2Si2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.94
_cell_length_b   7.94
_cell_length_c   7.94
_cell_angle_alpha   155.21
_cell_angle_beta   155.21
_cell_angle_gamma   35.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Si2Ru
_chemical_formula_sum   'Zr2 Si2 Ru1'
_cell_volume   87.9
_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  0.14  1.0
  Zr  Zr4  1  0.0  0.0  0.99  1.0
  Si  Si1  1  0.0  0.7  0.78  1.0
  Si  Si2  1  0.7  0.0  0.78  1.0
  Ru  Ru0  1  0.0  0.0  0.0  1.0

data_Zr2Si2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   7.94
_cell_angle_alpha   90.0
_cell_angle_beta   107.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2Si2Ru
_chemical_formula_sum   'Zr4 Si4 Ru2'
_cell_volume   175.79
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.01  1.0
  Zr  Zr1  2  0.0  0.0  0.86  1.0
  Si  Si2  4  0.35  0.35  0.92  1.0
  Ru  Ru3  2  0.0  0.0  0.0  1.0

Zr Zr Si Si Ru
Zr Zr Si Si Ru 0 3 - o - 0 2 o - - 0 4 o o o 0 1 o o - 1 4 o o + 1 2 o - o 1 3 - o o 2 4 o + + 3 4 + o + 