data_Ta2AlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   135.57
_cell_angle_beta   135.57
_cell_angle_gamma   64.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2AlCu
_chemical_formula_sum   'Ta2 Al1 Cu1'
_cell_volume   64.38
_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  0.0  0.32  1.0
  Ta  Ta3  1  0.0  0.93  0.16  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.93  0.0  0.16  1.0

data_Ta2AlCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   3.86
_cell_length_c   5.11
_cell_angle_alpha   112.22
_cell_angle_beta   112.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2AlCu
_chemical_formula_sum   'Ta2 Al1 Cu1'
_cell_volume   64.38
_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  0.23  0.16  0.23  1.0
  Ta  Ta1  1  0.32  0.32  0.32  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.16  0.23  0.23  1.0

Ta Ta Al Cu