data_TaZn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   4.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaZn3
_chemical_formula_sum   'Ta2 Zn6'
_cell_volume   123.2
_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  0.22  0.98  0.04  1.0
  Ta  Ta1  1  0.22  0.02  0.11  1.0
  Zn  Zn2  1  0.32  0.05  0.11  1.0
  Zn  Zn3  1  0.22  0.09  0.11  1.0
  Zn  Zn4  1  0.32  0.95  0.04  1.0
  Zn  Zn5  1  0.13  0.05  0.11  1.0
  Zn  Zn6  1  0.22  0.91  0.04  1.0
  Zn  Zn7  1  0.13  0.95  0.04  1.0

data_TaZn3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.14
_cell_length_b   5.63
_cell_length_c   5.63
_cell_angle_alpha   110.14
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TaZn3
_chemical_formula_sum   'Ta2 Zn6'
_cell_volume   123.2
_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  0.04  0.0  0.02  1.0
  Zn  Zn1  2  0.04  0.0  0.09  1.0
  Zn  Zn2  2  0.04  0.1  0.05  1.0
  Zn  Zn3  2  0.04  0.9  0.05  1.0

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