data_TaAl2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.02
_cell_angle_alpha   111.92
_cell_angle_beta   111.92
_cell_angle_gamma   31.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAl2Pt
_chemical_formula_sum   'Ta1 Al2 Pt1'
_cell_volume   65.29
_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  0.0  1.0
  Al  Al0  1  0.12  0.0  0.19  1.0
  Al  Al1  1  0.88  0.0  0.43  1.0
  Pt  Pt2  1  0.0  0.0  0.31  1.0

data_TaAl2Pt
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   5.02
_cell_length_c   5.17
_cell_angle_alpha   111.92
_cell_angle_beta   105.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAl2Pt
_chemical_formula_sum   'Ta1 Al2 Pt1'
_cell_volume   65.29
_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  0.0  0.0  1.0
  Al  Al1  1  0.0  0.19  0.12  1.0
  Al  Al2  1  0.0  0.43  0.88  1.0
  Pt  Pt3  1  0.0  0.31  0.0  1.0

Ta Al Al Pt
Ta Al Al Pt 0 1 o o o 1 3 o o o 2 3 + o o 