data_CaRe2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   9.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRe2Ru
_chemical_formula_sum   'Ca1 Re2 Ru1'
_cell_volume   66.73
_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  0.39  1.0
  Re  Re1  1  0.56  0.0  0.07  1.0
  Re  Re2  1  0.0  0.0  0.94  1.0
  Ru  Ru3  1  0.56  0.0  0.83  1.0

data_CaRe2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   9.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRe2Ru
_chemical_formula_sum   'Ca1 Re2 Ru1'
_cell_volume   66.73
_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  0.39  1.0
  Re  Re1  1  0.0  0.0  0.94  1.0
  Re  Re2  1  0.56  0.0  0.07  1.0
  Ru  Ru3  1  0.56  0.0  0.83  1.0

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