data_ScFeRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.74
_cell_length_b   4.32
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   99.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFeRe2
_chemical_formula_sum   'Sc1 Fe1 Re2'
_cell_volume   60.02
_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
  Sc  Sc3  1  0.9  0.0  0.6  1.0
  Fe  Fe0  1  0.0  0.16  0.78  1.0
  Re  Re1  1  0.73  0.0  0.04  1.0
  Re  Re2  1  0.9  0.16  0.17  1.0

data_ScFeRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   4.32
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   99.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFeRe2
_chemical_formula_sum   'Sc1 Fe1 Re2'
_cell_volume   60.02
_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
  Sc  Sc0  1  0.9  0.0  0.6  1.0
  Fe  Fe1  1  0.0  0.16  0.78  1.0
  Re  Re2  1  0.73  0.0  0.04  1.0
  Re  Re3  1  0.9  0.16  0.17  1.0

Sc Fe Re Re
Sc Fe Re Re 0 1 + o o 2 3 o o o 