data_TaCu2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   146.73
_cell_angle_beta   131.67
_cell_angle_gamma   59.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCu2Sn
_chemical_formula_sum   'Ta1 Cu2 Sn1'
_cell_volume   64.57
_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  0.0  0.22  0.46  1.0
  Cu  Cu0  1  0.0  0.0  0.18  1.0
  Cu  Cu1  1  0.55  0.0  0.17  1.0
  Sn  Sn2  1  0.0  0.0  0.58  1.0

data_TaCu2Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.44
_cell_length_c   5.42
_cell_angle_alpha   114.17
_cell_angle_beta   106.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCu2Sn
_chemical_formula_sum   'Ta1 Cu2 Sn1'
_cell_volume   64.57
_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  0.78  0.24  0.24  1.0
  Cu  Cu1  1  0.0  0.17  0.62  1.0
  Cu  Cu2  1  0.0  0.18  0.18  1.0
  Sn  Sn3  1  0.0  0.58  0.58  1.0

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