data_Li2ZnRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   2.5
_cell_angle_alpha   101.77
_cell_angle_beta   101.77
_cell_angle_gamma   120.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZnRe
_chemical_formula_sum   'Li2 Zn1 Re1'
_cell_volume   56.88
_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  0.82  0.34  0.14  1.0
  Li  Li1  1  0.82  0.66  0.14  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.67  0.0  0.0  1.0

data_Li2ZnRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.5
_cell_length_b   4.87
_cell_length_c   5.39
_cell_angle_alpha   115.98
_cell_angle_beta   101.77
_cell_angle_gamma   93.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZnRe
_chemical_formula_sum   'Li2 Zn1 Re1'
_cell_volume   56.88
_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  0.48  0.34  0.16  1.0
  Li  Li1  1  0.8  0.66  0.48  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  -0.0  0.0  0.67  1.0

Li Li Zn Re
Li Li Zn Re 0 1 o o o 0 3 o o o 1 2 + + o 2 3 - o o 