data_AlFe2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.5
_cell_length_b   8.5
_cell_length_c   8.5
_cell_angle_alpha   18.15
_cell_angle_beta   18.15
_cell_angle_gamma   18.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe2Re
_chemical_formula_sum   'Al1 Fe2 Re1'
_cell_volume   51.93
_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  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.3  1.0
  Fe  Fe2  1  0.0  0.0  0.76  1.0
  Re  Re3  1  0.0  0.0  0.53  1.0

data_AlFe2Re
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.64
_cell_length_b   2.68
_cell_length_c   8.5
_cell_angle_alpha   90.0
_cell_angle_beta   100.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlFe2Re
_chemical_formula_sum   'Al2 Fe4 Re2'
_cell_volume   103.87
_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  0.0  0.0  0.0  1.0
  Fe  Fe1  2  -0.0  0.0  0.7  1.0
  Fe  Fe2  2  0.0  0.0  0.24  1.0
  Re  Re3  2  0.0  0.0  0.47  1.0

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