data_FeRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   6.28
_cell_angle_alpha   104.07
_cell_angle_beta   104.07
_cell_angle_gamma   30.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeRe2
_chemical_formula_sum   'Fe2 Re4'
_cell_volume   81.36
_cell_formula_units_Z   2
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
  Fe  Fe0  1  0.02  0.0  0.89  1.0
  Fe  Fe1  1  0.29  0.0  0.18  1.0
  Re  Re2  1  0.49  0.0  0.33  1.0
  Re  Re3  1  0.81  0.0  0.75  1.0
  Re  Re4  1  0.44  0.0  0.12  1.0
  Re  Re5  1  0.87  0.0  0.95  1.0

data_FeRe2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.71
_cell_length_b   5.13
_cell_length_c   6.28
_cell_angle_alpha   104.07
_cell_angle_beta   90.0
_cell_angle_gamma   105.33
_symmetry_Int_Tables_number   2
_chemical_formula_structural   FeRe2
_chemical_formula_sum   'Fe2 Re4'
_cell_volume   81.36
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Fe  Fe0  2  0.0  0.37  0.36  1.0
  Re  Re1  2  0.0  0.16  0.21  1.0
  Re  Re2  2  0.0  0.21  0.42  1.0

Fe Fe Re Re Re Re