data_Al2ReB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75
_cell_length_b   2.75
_cell_length_c   6.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2ReB
_chemical_formula_sum   'Al2 Re1 B1'
_cell_volume   50.6
_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
  Al  Al0  1  0.37  0.37  0.29  1.0
  Al  Al1  1  0.37  0.37  0.42  1.0
  Re  Re3  1  0.0  0.0  0.36  1.0
  B  B2  1  0.0  0.0  0.0  1.0

data_Al2ReB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.88
_cell_length_b   3.88
_cell_length_c   6.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Al2ReB
_chemical_formula_sum   'Al4 Re2 B2'
_cell_volume   101.21
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Al  Al0  2  0.37  0.0  0.29  1.0
  Al  Al1  2  0.37  0.0  0.42  1.0
  Re  Re2  2  0.0  0.0  0.36  1.0
  B  B3  2  0.0  0.0  0.0  1.0

Al Al Re B
Al Al Re B 0 1 o o o 0 2 o o o 0 3 + o o 0 3 o + o 0 3 o o o 1 2 o o o 2 3 o o o 3 3 + o o 3 3 o + o 