data_CdRe2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   8.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdRe2Si
_chemical_formula_sum   'Cd1 Re2 Si1'
_cell_volume   63.23
_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
  Cd  Cd0  1  0.0  0.0  0.43  1.0
  Re  Re1  1  0.51  0.0  0.95  1.0
  Re  Re2  1  0.51  0.0  0.92  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_CdRe2Si
_symmetry_space_group_name_H-M   P2
_cell_length_a   2.8
_cell_length_b   8.86
_cell_length_c   2.8
_cell_angle_alpha   90.0
_cell_angle_beta   114.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   CdRe2Si
_chemical_formula_sum   'Cd1 Re2 Si1'
_cell_volume   63.23
_cell_formula_units_Z   1
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
  Cd  Cd0  1  0.0  0.57  0.0  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.5  0.05  0.0  1.0
  Re  Re3  1  0.5  0.08  0.0  1.0

Cd Re Re Si
Cd Re Re Si 0 0 + + o 0 0 o + o 0 0 + o o 1 2 o o o 1 3 + o + 1 3 o o + 2 3 + o + 2 3 o o + 