data_TiAlCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.73
_cell_length_b   2.73
_cell_length_c   8.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlCu2
_chemical_formula_sum   'Ti1 Al1 Cu2'
_cell_volume   56.11
_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
  Ti  Ti3  1  0.0  0.0  0.35  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  1.0  0.58  0.08  1.0
  Cu  Cu2  1  1.0  0.58  0.62  1.0

data_TiAlCu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.73
_cell_length_b   4.73
_cell_length_c   8.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiAlCu2
_chemical_formula_sum   'Ti2 Al2 Cu4'
_cell_volume   112.21
_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
  Ti  Ti0  2  0.0  0.0  0.35  1.0
  Al  Al1  2  0.0  0.0  0.0  1.0
  Cu  Cu2  2  0.08  0.5  0.08  1.0
  Cu  Cu3  2  0.08  0.5  0.62  1.0

Ti Al Cu Cu
Ti Al Cu Cu 0 0 + + o 0 0 o + o 0 0 + o o 0 2 - o o 0 2 - - o 0 3 - o o 0 3 - - o 0 1 o o o 1 2 - - o 3 3 + + o 3 3 o + o 3 3 + o o 