data_SrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   7.84
_cell_angle_alpha   96.75
_cell_angle_beta   96.75
_cell_angle_gamma   37.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrRu
_chemical_formula_sum   'Sr3 Ru3'
_cell_volume   174.28
_cell_formula_units_Z   3
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  Sr3  1  0.45  0.0  0.28  1.0
  Sr  Sr4  1  0.44  0.0  0.53  1.0
  Sr  Sr5  1  0.97  0.0  1.0  1.0
  Ru  Ru0  1  0.26  0.0  0.92  1.0
  Ru  Ru1  1  0.56  0.0  0.42  1.0
  Ru  Ru2  1  0.6  0.0  0.91  1.0

data_SrRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   6.09
_cell_length_c   7.84
_cell_angle_alpha   96.75
_cell_angle_beta   90.0
_cell_angle_gamma   108.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrRu
_chemical_formula_sum   'Sr3 Ru3'
_cell_volume   174.28
_cell_formula_units_Z   3
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  0.03  0.0  1.0
  Sr  Sr1  1  0.0  0.55  0.72  1.0
  Sr  Sr2  1  0.0  0.56  0.47  1.0
  Ru  Ru3  1  0.0  0.4  0.09  1.0
  Ru  Ru4  1  0.0  0.44  0.58  1.0
  Ru  Ru5  1  0.0  0.74  0.08  1.0

Sr Sr Sr Ru Ru Ru
Sr Sr Sr Ru Ru Ru 0 4 o o o 1 4 o o o 2 3 + o o 2 5 o o o 3 5 o o o 