data_AlCuSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   2.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCuSi
_chemical_formula_sum   'Al1 Cu1 Si1'
_cell_volume   44.35
_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
  Cu  Cu1  1  0.15  0.24  0.0  1.0
  Si  Si2  1  0.0  0.48  0.38  1.0

data_AlCuSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   4.3
_cell_length_c   4.3
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCuSi
_chemical_formula_sum   'Al1 Cu1 Si1'
_cell_volume   44.35
_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
  Cu  Cu1  1  -0.0  0.15  0.24  1.0
  Si  Si2  1  0.38  0.0  0.48  1.0

Al Cu Si
Al Cu Si 0 1 o o o 1 2 o o o 