data_LiRe2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   142.64
_cell_angle_beta   132.68
_cell_angle_gamma   61.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiRe2Pt
_chemical_formula_sum   'Li1 Re2 Pt1'
_cell_volume   56.54
_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
  Re  Re2  1  0.61  0.0  0.11  1.0
  Re  Re3  1  0.0  0.02  0.21  1.0
  Pt  Pt1  1  0.0  0.0  0.33  1.0

data_LiRe2Pt
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.05
_cell_length_c   5.04
_cell_angle_alpha   113.66
_cell_angle_beta   108.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiRe2Pt
_chemical_formula_sum   'Li1 Re2 Pt1'
_cell_volume   56.54
_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
  Re  Re1  1  0.5  0.89  0.5  1.0
  Re  Re2  1  0.79  0.81  0.81  1.0
  Pt  Pt3  1  0.67  0.67  0.67  1.0

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