data_ScReMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.25
_cell_length_b   9.25
_cell_length_c   9.25
_cell_angle_alpha   18.2
_cell_angle_beta   18.2
_cell_angle_gamma   18.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScReMo2
_chemical_formula_sum   'Sc1 Re1 Mo2'
_cell_volume   67.54
_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  Re2  1  0.0  0.0  0.65  1.0
  Mo  Mo0  1  0.0  0.0  0.62  1.0
  Mo  Mo1  1  0.0  0.0  0.68  1.0

data_ScReMo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.07
_cell_length_b   2.93
_cell_length_c   9.25
_cell_angle_alpha   90.0
_cell_angle_beta   100.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScReMo2
_chemical_formula_sum   'Sc2 Re2 Mo4'
_cell_volume   135.08
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Re  Re1  2  0.0  0.0  0.35  1.0
  Mo  Mo2  2  0.0  0.0  0.32  1.0
  Mo  Mo3  2  0.0  0.0  0.38  1.0

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