data_TaCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.0
_cell_length_b   8.0
_cell_length_c   8.0
_cell_angle_alpha   155.37
_cell_angle_beta   155.37
_cell_angle_gamma   35.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCu2
_chemical_formula_sum   'Ta2 Cu4'
_cell_volume   88.98
_cell_formula_units_Z   2
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  Ta4  1  0.0  0.0  0.0  1.0
  Ta  Ta5  1  0.0  0.71  0.82  1.0
  Cu  Cu0  1  0.0  0.0  0.47  1.0
  Cu  Cu1  1  0.71  0.0  0.98  1.0
  Cu  Cu2  1  0.0  0.0  0.8  1.0
  Cu  Cu3  1  0.71  0.0  0.65  1.0

data_TaCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   3.41
_cell_length_c   8.0
_cell_angle_alpha   102.31
_cell_angle_beta   102.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCu2
_chemical_formula_sum   'Ta2 Cu4'
_cell_volume   88.98
_cell_formula_units_Z   2
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  0.0  0.0  1.0
  Ta  Ta1  1  0.11  0.82  0.11  1.0
  Cu  Cu2  1  0.47  0.47  0.47  1.0
  Cu  Cu3  1  0.65  0.94  0.94  1.0
  Cu  Cu4  1  0.8  0.8  0.8  1.0
  Cu  Cu5  1  0.98  0.27  0.27  1.0

Ta Ta Cu Cu Cu Cu
Ta Ta Cu Cu Cu Cu 0 5 - o - 0 1 o - - 0 3 - o - 0 4 o o - 1 3 - + o 2 3 - o - 4 5 - o o 