data_Ba2CdRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68
_cell_length_b   3.85
_cell_length_c   9.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CdRe
_chemical_formula_sum   'Ba2 Cd1 Re1'
_cell_volume   129.5
_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
  Ba  Ba0  1  0.84  0.93  0.54  1.0
  Ba  Ba1  1  0.84  0.93  0.6  1.0
  Cd  Cd2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.0  0.57  1.0

data_Ba2CdRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   3.85
_cell_length_c   9.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CdRe
_chemical_formula_sum   'Ba2 Cd1 Re1'
_cell_volume   129.5
_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
  Ba  Ba0  1  0.84  0.93  0.54  1.0
  Ba  Ba1  1  0.84  0.93  0.6  1.0
  Cd  Cd2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.0  0.57  1.0

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