data_TaZn2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   2.85
_cell_length_c   7.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaZn2Cu
_chemical_formula_sum   'Ta1 Zn2 Cu1'
_cell_volume   58.99
_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  Ta1  1  0.42  0.42  0.38  1.0
  Zn  Zn2  1  0.0  0.0  0.11  1.0
  Zn  Zn3  1  0.42  0.42  0.91  1.0
  Cu  Cu0  1  0.0  0.0  0.5  1.0

data_TaZn2Cu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.03
_cell_length_b   4.03
_cell_length_c   7.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaZn2Cu
_chemical_formula_sum   'Ta2 Zn4 Cu2'
_cell_volume   117.97
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.42  0.0  0.38  1.0
  Zn  Zn1  2  0.0  0.0  0.11  1.0
  Zn  Zn2  2  0.42  0.0  0.91  1.0
  Cu  Cu3  2  0.0  0.0  0.5  1.0

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