data_SrZr2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   3.54
_cell_length_c   8.48
_cell_angle_alpha   90.0
_cell_angle_beta   95.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZr2Ru
_chemical_formula_sum   'Sr1 Zr2 Ru1'
_cell_volume   98.45
_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
  Sr  Sr1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.44  0.77  0.77  1.0
  Zr  Zr3  1  0.05  0.77  0.68  1.0
  Ru  Ru0  1  0.6  0.0  0.22  1.0

data_SrZr2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   3.54
_cell_length_c   8.48
_cell_angle_alpha   90.0
_cell_angle_beta   95.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZr2Ru
_chemical_formula_sum   'Sr1 Zr2 Ru1'
_cell_volume   98.45
_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
  Sr  Sr0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.05  0.77  0.68  1.0
  Zr  Zr2  1  0.44  0.77  0.77  1.0
  Ru  Ru3  1  0.6  0.0  0.22  1.0

Sr Zr Zr Ru
Sr Zr Zr Ru 0 1 - - - 0 1 o - - 0 3 - o o 0 3 o o o 0 2 o - - 1 2 o o o 