data_TaFeCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFeCu2
_chemical_formula_sum   'Ta1 Fe1 Cu2'
_cell_volume   53.44
_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  Ta3  1  0.55  0.55  0.07  1.0
  Fe  Fe2  1  0.0  0.0  0.78  1.0
  Cu  Cu0  1  0.0  0.0  0.15  1.0
  Cu  Cu1  1  0.55  0.55  0.34  1.0

data_TaFeCu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaFeCu2
_chemical_formula_sum   'Ta2 Fe2 Cu4'
_cell_volume   106.87
_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  0.05  0.5  0.07  1.0
  Fe  Fe1  2  0.0  0.0  0.78  1.0
  Cu  Cu2  2  0.0  0.0  0.15  1.0
  Cu  Cu3  2  0.05  0.5  0.34  1.0

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