data_TaCu2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   149.62
_cell_angle_beta   128.09
_cell_angle_gamma   61.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCu2Sn
_chemical_formula_sum   'Ta1 Cu2 Sn1'
_cell_volume   67.82
_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  0.0  0.78  1.0
  Cu  Cu0  1  0.46  0.0  0.44  1.0
  Cu  Cu1  1  0.0  0.43  0.35  1.0
  Sn  Sn2  1  0.0  0.0  0.0  1.0

data_TaCu2Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.87
_cell_length_c   5.56
_cell_angle_alpha   115.96
_cell_angle_beta   105.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCu2Sn
_chemical_formula_sum   'Ta1 Cu2 Sn1'
_cell_volume   67.82
_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  0.78  0.78  1.0
  Cu  Cu1  1  0.0  0.44  0.98  1.0
  Cu  Cu2  1  0.57  0.91  0.91  1.0
  Sn  Sn3  1  0.0  0.0  0.0  1.0

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