data_CdGaRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   126.5
_cell_angle_beta   126.5
_cell_angle_gamma   79.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdGaRe2
_chemical_formula_sum   'Cd1 Ga1 Re2'
_cell_volume   64.11
_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  0.11  0.81  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.11  0.0  0.81  1.0
  Re  Re3  1  0.0  0.0  0.61  1.0

data_CdGaRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.21
_cell_length_b   4.21
_cell_length_c   4.68
_cell_angle_alpha   116.75
_cell_angle_beta   116.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdGaRe2
_chemical_formula_sum   'Cd1 Ga1 Re2'
_cell_volume   64.11
_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  0.7  0.81  0.7  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.61  0.61  0.61  1.0
  Re  Re3  1  0.81  0.7  0.7  1.0

Cd Ga Re Re
Cd Ga Re Re 0 3 o o o 0 2 o o o 0 1 o o + 1 2 o o - 2 3 o o o 