data_Al3Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   2.79
_cell_length_c   8.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Re
_chemical_formula_sum   'Al3 Re1'
_cell_volume   62.43
_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  0.95  0.0  0.15  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.95  0.0  0.89  1.0
  Re  Re3  1  0.0  0.0  0.02  1.0

data_Al3Re
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.79
_cell_length_b   2.79
_cell_length_c   8.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Al3Re
_chemical_formula_sum   'Al3 Re1'
_cell_volume   62.44
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  0.0  1.0
  Al  Al1  1  0.95  0.0  0.15  1.0
  Al  Al2  1  0.95  0.0  0.89  1.0
  Re  Re3  1  0.0  0.0  0.02  1.0

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