data_TaCu2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.67
_cell_length_b   4.08
_cell_length_c   5.22
_cell_angle_alpha   90.0
_cell_angle_beta   92.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCu2Tc
_chemical_formula_sum   'Ta1 Cu2 Tc1'
_cell_volume   56.88
_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  Ta2  1  0.9  0.0  0.61  1.0
  Cu  Cu0  1  0.28  0.04  0.26  1.0
  Cu  Cu1  1  0.19  0.04  0.96  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0

data_TaCu2Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.67
_cell_length_b   4.08
_cell_length_c   5.22
_cell_angle_alpha   90.0
_cell_angle_beta   92.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCu2Tc
_chemical_formula_sum   'Ta1 Cu2 Tc1'
_cell_volume   56.88
_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  0.9  0.0  0.61  1.0
  Tc  Tc1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.19  0.04  0.96  1.0
  Cu  Cu3  1  0.28  0.04  0.26  1.0

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