data_SrZr2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   3.16
_cell_angle_alpha   102.4
_cell_angle_beta   102.4
_cell_angle_gamma   119.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZr2Ru
_chemical_formula_sum   'Sr1 Zr2 Ru1'
_cell_volume   89.83
_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  0.85  0.58  0.43  1.0
  Zr  Zr3  1  0.85  0.42  0.43  1.0
  Ru  Ru0  1  0.04  0.0  0.0  1.0

data_SrZr2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   5.54
_cell_length_c   5.99
_cell_angle_alpha   115.74
_cell_angle_beta   102.4
_cell_angle_gamma   96.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZr2Ru
_chemical_formula_sum   'Sr1 Zr2 Ru1'
_cell_volume   89.83
_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  0.01  0.58  0.43  1.0
  Zr  Zr2  1  0.85  0.42  0.27  1.0
  Ru  Ru3  1  -0.0  0.0  0.04  1.0

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