data_AlCuSi5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.82
_cell_length_b   3.82
_cell_length_c   7.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCuSi5
_chemical_formula_sum   'Al1 Cu1 Si5'
_cell_volume   106.6
_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  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.66  1.0
  Si  Si2  1  0.91  0.91  0.0  1.0
  Si  Si3  1  0.0  0.91  0.03  1.0
  Si  Si4  1  0.91  0.0  0.03  1.0
  Si  Si5  1  0.0  0.91  0.29  1.0
  Si  Si6  1  0.91  0.0  0.29  1.0

data_AlCuSi5
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   7.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlCuSi5
_chemical_formula_sum   'Al2 Cu2 Si10'
_cell_volume   213.2
_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  0.45  0.45  0.03  1.0
  Si  Si2  4  0.45  0.45  0.29  1.0
  Cu  Cu3  2  0.0  0.0  0.66  1.0
  Si  Si4  2  0.41  0.5  -0.0  1.0

Al Cu Si Si Si Si Si
Al Cu Si Si Si Si Si 0 4 - o o 0 3 o - o 0 1 o o - 1 2 - - + 1 6 - o o 1 4 - o + 1 5 o - o 1 3 o - + 2 3 + o o 2 4 o + o 5 6 - + o 