data_TaZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   2.89
_cell_length_c   9.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaZn
_chemical_formula_sum   'Ta2 Zn2'
_cell_volume   67.83
_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  0.67  0.09  1.0
  Ta  Ta1  1  0.45  0.83  0.28  1.0
  Zn  Zn2  1  0.0  0.67  0.62  1.0
  Zn  Zn3  1  0.45  0.83  0.75  1.0

data_TaZn
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.89
_cell_length_b   2.89
_cell_length_c   9.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TaZn
_chemical_formula_sum   'Ta2 Zn2'
_cell_volume   67.83
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.22  0.58  0.09  1.0
  Zn  Zn1  2  0.22  0.58  0.57  1.0

Ta Ta Zn Zn
Ta Ta Zn Zn 0 1 - - o 0 1 - o o 0 1 o o o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o 2 3 o o o 