data_TaGa2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   2.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaGa2Cu
_chemical_formula_sum   'Ta1 Ga2 Cu1'
_cell_volume   62.04
_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  Ta3  1  0.82  0.0  0.0  1.0
  Ga  Ga1  1  0.41  0.96  0.41  1.0
  Ga  Ga2  1  0.41  0.04  0.41  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_TaGa2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   108.5
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaGa2Cu
_chemical_formula_sum   'Ta1 Ga2 Cu1'
_cell_volume   62.04
_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  0.0  0.82  0.0  1.0
  Ga  Ga1  1  0.41  0.41  0.04  1.0
  Ga  Ga2  1  0.41  0.41  0.96  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0

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