data_Re2BAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   2.75
_cell_angle_alpha   104.01
_cell_angle_beta   104.01
_cell_angle_gamma   117.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2BAu
_chemical_formula_sum   'Re2 B1 Au1'
_cell_volume   58.27
_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  Re2  1  0.7  0.24  0.21  1.0
  Re  Re3  1  0.7  0.76  0.21  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.69  0.0  0.0  1.0

data_Re2BAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   4.75
_cell_length_c   5.22
_cell_angle_alpha   116.3
_cell_angle_beta   104.01
_cell_angle_gamma   92.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2BAu
_chemical_formula_sum   'Re2 B1 Au1'
_cell_volume   58.27
_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  0.45  0.24  0.93  1.0
  Re  Re1  1  0.98  0.76  0.46  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.0  0.0  0.69  1.0

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