data_ScRe2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   9.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRe2Mo
_chemical_formula_sum   'Sc1 Re2 Mo1'
_cell_volume   65.27
_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  0.59  1.0
  Re  Re1  1  0.0  0.0  0.08  1.0
  Re  Re2  1  0.58  0.0  0.93  1.0
  Mo  Mo0  1  0.58  0.0  0.15  1.0

data_ScRe2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   9.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRe2Mo
_chemical_formula_sum   'Sc1 Re2 Mo1'
_cell_volume   65.27
_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  0.59  1.0
  Re  Re1  1  0.0  0.0  0.08  1.0
  Re  Re2  1  0.58  0.0  0.93  1.0
  Mo  Mo3  1  0.58  0.0  0.15  1.0

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