data_CaRe2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.63
_cell_length_b   9.63
_cell_length_c   9.63
_cell_angle_alpha   17.09
_cell_angle_beta   17.09
_cell_angle_gamma   17.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRe2Ru
_chemical_formula_sum   'Ca1 Re2 Ru1'
_cell_volume   67.32
_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
  Ca  Ca0  1  0.0  0.0  0.07  1.0
  Re  Re1  1  0.0  0.0  0.25  1.0
  Re  Re2  1  0.0  0.0  0.38  1.0
  Ru  Ru3  1  0.0  0.0  0.01  1.0

data_CaRe2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.96
_cell_length_b   2.86
_cell_length_c   9.63
_cell_angle_alpha   90.0
_cell_angle_beta   99.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaRe2Ru
_chemical_formula_sum   'Ca2 Re4 Ru2'
_cell_volume   134.63
_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
  Ca  Ca0  2  0.0  0.0  0.93  1.0
  Re  Re1  2  0.0  0.0  0.75  1.0
  Re  Re2  2  0.0  0.0  0.62  1.0
  Ru  Ru3  2  0.0  0.0  0.99  1.0

Ca Re Re Ru
Ca Re Re Ru 0 3 o o o 1 2 o o o 