data_AlCuSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.67
_cell_angle_alpha   101.52
_cell_angle_beta   101.52
_cell_angle_gamma   34.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCuSi2
_chemical_formula_sum   'Al1 Cu1 Si2'
_cell_volume   56.18
_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  0.98  0.0  0.28  1.0
  Si  Si2  1  0.45  0.0  0.38  1.0
  Si  Si3  1  0.52  0.0  0.19  1.0

data_AlCuSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   4.67
_cell_length_c   4.68
_cell_angle_alpha   101.52
_cell_angle_beta   107.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCuSi2
_chemical_formula_sum   'Al1 Cu1 Si2'
_cell_volume   56.18
_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
  Si  Si1  1  0.0  0.19  0.52  1.0
  Cu  Cu2  1  0.0  0.28  0.98  1.0
  Si  Si3  1  0.0  0.38  0.45  1.0

Al Cu Si Si
Al Cu Si Si 0 1 - o o 2 3 o o o 