data_AlReSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   128.2
_cell_angle_beta   128.2
_cell_angle_gamma   76.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlReSi2
_chemical_formula_sum   'Al1 Re1 Si2'
_cell_volume   55.35
_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
  Re  Re1  1  0.0  0.0  0.55  1.0
  Si  Si2  1  0.0  0.97  0.78  1.0
  Si  Si3  1  0.97  0.0  0.78  1.0

data_AlReSi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   4.52
_cell_angle_alpha   90.0
_cell_angle_beta   128.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlReSi2
_chemical_formula_sum   'Al2 Re2 Si4'
_cell_volume   110.7
_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
  Si  Si1  4  0.21  0.01  0.2  1.0
  Re  Re2  2  0.45  0.0  0.45  1.0

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