data_Sr2CaRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.35
_cell_length_b   7.35
_cell_length_c   7.35
_cell_angle_alpha   150.73
_cell_angle_beta   133.47
_cell_angle_gamma   55.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CaRu
_chemical_formula_sum   'Sr2 Ca1 Ru1'
_cell_volume   140.07
_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  0.03  1.0
  Sr  Sr3  1  0.86  0.0  0.23  1.0
  Ca  Ca0  1  0.0  0.0  0.53  1.0
  Ru  Ru1  1  0.0  0.9  0.18  1.0

data_Sr2CaRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   5.81
_cell_length_c   7.35
_cell_angle_alpha   113.27
_cell_angle_beta   104.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CaRu
_chemical_formula_sum   'Sr2 Ca1 Ru1'
_cell_volume   140.07
_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  0.63  0.77  0.63  1.0
  Sr  Sr1  1  0.97  0.97  0.97  1.0
  Ca  Ca2  1  0.47  0.47  0.47  1.0
  Ru  Ru3  1  0.82  0.72  0.72  1.0

Sr Sr Ca Ru