data_Zr2Ru3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.33
_cell_length_b   10.33
_cell_length_c   10.33
_cell_angle_alpha   17.57
_cell_angle_beta   17.57
_cell_angle_gamma   17.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Ru3
_chemical_formula_sum   'Zr2 Ru3'
_cell_volume   87.7
_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  0.26  1.0
  Zr  Zr4  1  0.0  0.0  0.25  1.0
  Ru  Ru0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.0  0.13  1.0
  Ru  Ru2  1  0.0  0.0  0.38  1.0

data_Zr2Ru3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.47
_cell_length_b   3.16
_cell_length_c   10.33
_cell_angle_alpha   90.0
_cell_angle_beta   100.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2Ru3
_chemical_formula_sum   'Zr4 Ru6'
_cell_volume   175.4
_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  0.74  1.0
  Zr  Zr1  2  0.0  0.0  0.75  1.0
  Ru  Ru2  2  0.0  0.0  0.0  1.0
  Ru  Ru3  2  0.0  0.0  0.62  1.0
  Ru  Ru4  2  0.0  0.0  0.87  1.0

Zr Zr Ru Ru Ru
Zr Zr Ru Ru Ru 0 1 o o o 0 3 o o o 0 4 o o o 1 3 o o o 1 4 o o o 2 3 o o o 