data_Ta2AlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   138.5
_cell_angle_beta   132.16
_cell_angle_gamma   65.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2AlCu
_chemical_formula_sum   'Ta2 Al1 Cu1'
_cell_volume   63.83
_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
  Ta  Ta2  1  0.0  0.06  0.1  1.0
  Ta  Ta3  1  0.8  0.0  0.19  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.29  1.0

data_Ta2AlCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   4.13
_cell_length_c   5.09
_cell_angle_alpha   113.92
_cell_angle_beta   110.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2AlCu
_chemical_formula_sum   'Ta2 Al1 Cu1'
_cell_volume   63.83
_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
  Ta  Ta0  1  0.61  0.81  0.61  1.0
  Ta  Ta1  1  0.9  0.96  0.96  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.71  0.71  0.71  1.0

Ta Ta Al Cu
Ta Ta Al Cu 0 2 o o o 1 3 + o o 