data_Ca2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.02
_cell_length_b   7.02
_cell_length_c   6.97
_cell_angle_alpha   104.66
_cell_angle_beta   104.66
_cell_angle_gamma   28.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Ru
_chemical_formula_sum   'Ca4 Ru2'
_cell_volume   159.48
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.59  0.0  0.44  1.0
  Ca  Ca1  1  0.2  0.0  0.28  1.0
  Ca  Ca2  1  0.65  0.0  0.8  1.0
  Ca  Ca3  1  0.13  0.0  0.93  1.0
  Ru  Ru4  1  0.43  0.0  0.07  1.0
  Ru  Ru5  1  0.35  0.0  0.65  1.0

data_Ca2Ru
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.49
_cell_length_b   6.97
_cell_length_c   7.02
_cell_angle_alpha   104.66
_cell_angle_beta   104.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca2Ru
_chemical_formula_sum   'Ca4 Ru2'
_cell_volume   159.48
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Ca  Ca0  2  0.0  0.08  0.19  1.0
  Ca  Ca1  2  0.0  0.44  0.26  1.0
  Ru  Ru2  2  0.0  0.29  0.96  1.0

Ca Ca Ca Ca Ru Ru