data_ReBAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   4.15
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReBAu2
_chemical_formula_sum   'Re1 B1 Au2'
_cell_volume   61.0
_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
  Re  Re3  1  0.0  0.0  0.62  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.4  0.07  0.94  1.0
  Au  Au1  1  0.4  0.07  0.3  1.0

data_ReBAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   4.15
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReBAu2
_chemical_formula_sum   'Re1 B1 Au2'
_cell_volume   61.0
_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
  Re  Re0  1  0.0  0.0  0.62  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.4  0.07  0.3  1.0
  Au  Au3  1  0.4  0.07  0.94  1.0

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