data_TaZn2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   4.17
_cell_angle_alpha   111.86
_cell_angle_beta   111.86
_cell_angle_gamma   35.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaZn2Fe
_chemical_formula_sum   'Ta1 Zn2 Fe1'
_cell_volume   57.21
_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  0.01  0.0  0.92  1.0
  Zn  Zn2  1  0.32  0.0  0.94  1.0
  Zn  Zn3  1  0.7  0.0  0.9  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_TaZn2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   4.17
_cell_length_c   5.06
_cell_angle_alpha   111.86
_cell_angle_beta   107.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaZn2Fe
_chemical_formula_sum   'Ta1 Zn2 Fe1'
_cell_volume   57.21
_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  Ta0  1  0.0  0.92  0.01  1.0
  Zn  Zn1  1  0.0  0.9  0.7  1.0
  Zn  Zn2  1  0.0  0.94  0.32  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

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