data_ScReMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   9.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScReMo2
_chemical_formula_sum   'Sc1 Re1 Mo2'
_cell_volume   66.32
_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  0.31  1.0
  Re  Re2  1  0.6  0.0  0.67  1.0
  Mo  Mo0  1  0.6  0.0  0.03  1.0
  Mo  Mo1  1  0.0  0.0  0.83  1.0

data_ScReMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   9.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScReMo2
_chemical_formula_sum   'Sc1 Re1 Mo2'
_cell_volume   66.32
_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  0.31  1.0
  Re  Re1  1  0.6  0.0  0.67  1.0
  Mo  Mo2  1  0.0  0.0  0.83  1.0
  Mo  Mo3  1  0.6  0.0  0.03  1.0

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