data_LiTa2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   145.18
_cell_angle_beta   132.0
_cell_angle_gamma   60.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTa2Pt
_chemical_formula_sum   'Li1 Ta2 Pt1'
_cell_volume   64.85
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.0  0.18  0.25  1.0
  Ta  Ta3  1  0.61  0.0  0.38  1.0
  Pt  Pt1  1  0.0  0.0  0.63  1.0

data_LiTa2Pt
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   4.36
_cell_length_c   5.36
_cell_angle_alpha   114.0
_cell_angle_beta   107.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTa2Pt
_chemical_formula_sum   'Li1 Ta2 Pt1'
_cell_volume   64.85
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.22  0.62  0.22  1.0
  Ta  Ta2  1  0.75  0.93  0.93  1.0
  Pt  Pt3  1  0.37  0.37  0.37  1.0

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