data_Ta2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.94
_cell_length_b   6.94
_cell_length_c   3.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2Cu
_chemical_formula_sum   'Ta6 Cu3'
_cell_volume   147.98
_cell_formula_units_Z   3
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  0.81  0.0  0.78  1.0
  Ta  Ta4  1  0.09  0.57  0.78  1.0
  Ta  Ta5  1  0.56  0.44  0.78  1.0
  Ta  Ta6  1  0.13  0.0  0.0  1.0
  Ta  Ta7  1  0.94  0.58  0.0  1.0
  Ta  Ta8  1  0.4  0.43  0.0  1.0
  Cu  Cu0  1  0.0  0.01  0.78  1.0
  Cu  Cu1  1  0.47  0.0  0.78  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0

data_Ta2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   6.94
_cell_length_c   6.94
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2Cu
_chemical_formula_sum   'Ta6 Cu3'
_cell_volume   147.98
_cell_formula_units_Z   3
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  0.94  0.58  1.0
  Ta  Ta1  1  -0.0  0.4  0.43  1.0
  Ta  Ta2  1  -0.0  0.13  0.0  1.0
  Ta  Ta3  1  0.78  0.09  0.57  1.0
  Ta  Ta4  1  0.78  0.56  0.44  1.0
  Ta  Ta5  1  0.78  0.81  0.0  1.0
  Cu  Cu6  1  0.0  0.0  0.0  1.0
  Cu  Cu7  1  0.78  -0.0  0.01  1.0
  Cu  Cu8  1  0.78  0.47  0.0  1.0

Ta Ta Ta Ta Ta Ta Cu Cu Cu
Ta Ta Ta Ta Ta Ta Cu Cu Cu 0 8 + o + 0 6 + o o 0 7 o o o 1 4 - o + 1 7 o + o 2 5 o o + 2 7 o o o 3 8 o o o 3 7 o o - 6 8 o o + 