data_Al2CuSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   4.19
_cell_length_c   5.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2CuSi
_chemical_formula_sum   'Al4 Cu2 Si2'
_cell_volume   121.47
_cell_formula_units_Z   2
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
  Al  Al1  1  0.75  0.0  0.0  1.0
  Al  Al2  1  0.38  0.1  0.36  1.0
  Al  Al3  1  0.13  0.1  0.9  1.0
  Cu  Cu4  1  0.38  0.0  0.74  1.0
  Cu  Cu5  1  0.13  0.0  0.52  1.0
  Si  Si6  1  0.38  0.1  0.01  1.0
  Si  Si7  1  0.13  0.1  0.26  1.0

data_Al2CuSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.19
_cell_length_b   5.26
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2CuSi
_chemical_formula_sum   'Al4 Cu2 Si2'
_cell_volume   121.47
_cell_formula_units_Z   2
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
  Al  Al1  1  0.0  0.0  0.75  1.0
  Al  Al2  1  0.1  0.36  0.38  1.0
  Al  Al3  1  0.1  0.9  0.13  1.0
  Cu  Cu4  1  0.0  0.52  0.13  1.0
  Cu  Cu5  1  0.0  0.74  0.38  1.0
  Si  Si6  1  0.1  0.01  0.38  1.0
  Si  Si7  1  0.1  0.26  0.13  1.0

Al Al Al Al Cu Cu Si Si