data_Li2FeRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.52
_cell_length_b   4.64
_cell_length_c   4.57
_cell_angle_alpha   90.0
_cell_angle_beta   96.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2FeRe
_chemical_formula_sum   'Li2 Fe1 Re1'
_cell_volume   53.01
_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  Li1  1  0.16  0.32  0.4  1.0
  Li  Li2  1  0.84  0.32  0.14  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.0  0.27  1.0

data_Li2FeRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.52
_cell_length_b   4.57
_cell_length_c   4.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2FeRe
_chemical_formula_sum   'Li2 Fe1 Re1'
_cell_volume   53.01
_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  0.16  0.86  0.68  1.0
  Li  Li1  1  0.84  0.6  0.68  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  1.0  0.73  0.0  1.0

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