data_Sr2CoRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45
_cell_length_b   6.45
_cell_length_c   6.45
_cell_angle_alpha   143.74
_cell_angle_beta   135.69
_cell_angle_gamma   58.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CoRu
_chemical_formula_sum   'Sr2 Co1 Ru1'
_cell_volume   110.02
_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  Sr2  1  0.0  0.0  0.16  1.0
  Sr  Sr3  1  0.01  0.0  0.94  1.0
  Co  Co0  1  0.0  0.0  0.53  1.0
  Ru  Ru1  1  0.0  0.43  0.88  1.0

data_Sr2CoRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.02
_cell_length_b   4.87
_cell_length_c   6.45
_cell_angle_alpha   112.15
_cell_angle_beta   108.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CoRu
_chemical_formula_sum   'Sr2 Co1 Ru1'
_cell_volume   110.02
_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  0.16  0.16  1.0
  Sr  Sr1  1  0.0  0.94  0.94  1.0
  Co  Co2  1  0.0  0.53  0.53  1.0
  Ru  Ru3  1  0.57  0.45  0.45  1.0

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