data_LiFeRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   4.67
_cell_angle_alpha   133.86
_cell_angle_beta   133.86
_cell_angle_gamma   67.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeRe2
_chemical_formula_sum   'Li1 Fe1 Re2'
_cell_volume   51.94
_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  0.0  0.0  0.88  1.0
  Re  Re2  1  0.83  0.0  0.94  1.0
  Re  Re3  1  0.0  0.83  0.94  1.0

data_LiFeRe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   4.67
_cell_angle_alpha   90.0
_cell_angle_beta   123.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiFeRe2
_chemical_formula_sum   'Li2 Fe2 Re4'
_cell_volume   103.89
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Fe  Fe1  2  0.12  0.0  0.12  1.0
  Re  Re2  4  0.47  0.41  0.89  1.0

Li Fe Re Re