data_LiFeRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.52
_cell_angle_alpha   106.37
_cell_angle_beta   106.37
_cell_angle_gamma   32.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeRe2
_chemical_formula_sum   'Li1 Fe1 Re2'
_cell_volume   54.67
_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  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.99  0.0  0.16  1.0
  Re  Re2  1  0.15  0.0  0.17  1.0
  Re  Re3  1  0.83  0.0  0.15  1.0

data_LiFeRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   4.52
_cell_length_c   4.85
_cell_angle_alpha   106.37
_cell_angle_beta   106.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeRe2
_chemical_formula_sum   'Li1 Fe1 Re2'
_cell_volume   54.67
_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
  Fe  Fe1  1  0.0  0.16  0.99  1.0
  Re  Re2  1  0.0  0.15  0.83  1.0
  Re  Re3  1  0.0  0.17  0.15  1.0

Li Fe Re Re