data_Cd2ReOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   2.78
_cell_angle_alpha   102.17
_cell_angle_beta   102.17
_cell_angle_gamma   121.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2ReOs
_chemical_formula_sum   'Cd2 Re1 Os1'
_cell_volume   68.16
_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  0.79  0.46  0.25  1.0
  Cd  Cd1  1  0.79  0.54  0.25  1.0
  Re  Re3  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.76  0.0  0.0  1.0

data_Cd2ReOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   5.01
_cell_length_c   5.64
_cell_angle_alpha   115.12
_cell_angle_beta   102.17
_cell_angle_gamma   94.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2ReOs
_chemical_formula_sum   'Cd2 Re1 Os1'
_cell_volume   68.16
_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  0.71  0.46  0.24  1.0
  Cd  Cd1  1  0.8  0.54  0.33  1.0
  Re  Re2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.0  0.0  0.76  1.0

Cd Cd Re Os
Cd Cd Re Os 0 1 o o o 2 3 - o o 