data_CdRe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   2.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdRe2B
_chemical_formula_sum   'Cd1 Re2 B1'
_cell_volume   58.06
_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  Cd1  1  0.6  0.0  0.0  1.0
  Re  Re2  1  0.3  0.09  0.46  1.0
  Re  Re3  1  0.3  0.91  0.46  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_CdRe2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   111.56
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdRe2B
_chemical_formula_sum   'Cd1 Re2 B1'
_cell_volume   58.06
_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  0.6  0.0  1.0
  Re  Re1  1  0.46  0.3  0.91  1.0
  Re  Re2  1  0.46  0.3  0.09  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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