data_SrScRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   4.22
_cell_length_c   6.83
_cell_angle_alpha   90.0
_cell_angle_beta   91.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrScRe2
_chemical_formula_sum   'Sr1 Sc1 Re2'
_cell_volume   91.82
_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
  Sr  Sr3  1  0.9  0.0  0.41  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Re  Re0  1  0.4  0.11  0.68  1.0
  Re  Re1  1  0.59  0.11  0.14  1.0

data_SrScRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.22
_cell_length_c   6.83
_cell_angle_alpha   90.0
_cell_angle_beta   91.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrScRe2
_chemical_formula_sum   'Sr1 Sc1 Re2'
_cell_volume   91.82
_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
  Sr  Sr0  1  0.9  0.0  0.41  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.4  0.11  0.68  1.0
  Re  Re3  1  0.59  0.11  0.14  1.0

Sr Sc Re Re
Sr Sc Re Re 0 3 o o o 0 2 o o o 0 2 + o o 1 3 - o o 1 2 o o - 1 2 - o - 