data_Sr2ZrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   9.14
_cell_angle_alpha   102.8
_cell_angle_beta   102.8
_cell_angle_gamma   59.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ZrRu
_chemical_formula_sum   'Sr2 Zr1 Ru1'
_cell_volume   144.19
_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  0.14  0.0  0.06  1.0
  Sr  Sr2  1  0.15  0.0  0.99  1.0
  Zr  Zr3  1  0.66  0.0  0.53  1.0
  Ru  Ru0  1  0.15  0.0  0.52  1.0

data_Sr2ZrRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.31
_cell_length_b   4.36
_cell_length_c   9.14
_cell_angle_alpha   102.8
_cell_angle_beta   90.0
_cell_angle_gamma   119.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ZrRu
_chemical_formula_sum   'Sr2 Zr1 Ru1'
_cell_volume   144.19
_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  0.85  0.01  1.0
  Sr  Sr1  1  0.0  0.86  0.94  1.0
  Zr  Zr2  1  0.0  0.34  0.47  1.0
  Ru  Ru3  1  0.0  0.85  0.48  1.0

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