data_Sr2Ca2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.08
_cell_length_b   10.08
_cell_length_c   10.08
_cell_angle_alpha   155.16
_cell_angle_beta   155.16
_cell_angle_gamma   35.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2Ca2Ru
_chemical_formula_sum   'Sr2 Ca2 Ru1'
_cell_volume   180.35
_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  Sr3  1  0.0  0.17  0.8  1.0
  Sr  Sr4  1  0.17  0.0  0.8  1.0
  Ca  Ca0  1  0.0  0.0  0.12  1.0
  Ca  Ca1  1  0.0  0.0  0.07  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0

data_Sr2Ca2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   10.08
_cell_angle_alpha   90.0
_cell_angle_beta   107.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr2Ca2Ru
_chemical_formula_sum   'Sr4 Ca4 Ru2'
_cell_volume   360.69
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.22  0.42  0.63  1.0
  Ca  Ca1  2  0.07  0.0  0.07  1.0
  Ca  Ca2  2  0.12  0.0  0.12  1.0
  Ru  Ru3  2  0.0  0.0  0.0  1.0

Sr Sr Ca Ca Ru