data_ScReSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   4.37
_cell_length_c   5.73
_cell_angle_alpha   90.0
_cell_angle_beta   98.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScReSb2
_chemical_formula_sum   'Sc1 Re1 Sb2'
_cell_volume   84.12
_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  0.0  0.0  0.0  1.0
  Re  Re0  1  0.26  0.0  0.83  1.0
  Sb  Sb1  1  0.51  0.19  0.19  1.0
  Sb  Sb2  1  0.01  0.19  0.47  1.0

data_ScReSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   4.37
_cell_length_c   5.73
_cell_angle_alpha   90.0
_cell_angle_beta   98.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScReSb2
_chemical_formula_sum   'Sc1 Re1 Sb2'
_cell_volume   84.12
_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  0.0  0.0  0.0  1.0
  Re  Re1  1  0.26  0.0  0.83  1.0
  Sb  Sb2  1  0.01  0.19  0.47  1.0
  Sb  Sb3  1  0.51  0.19  0.19  1.0

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