data_SrSc2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   6.99
_cell_angle_alpha   92.81
_cell_angle_beta   92.81
_cell_angle_gamma   35.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrSc2Mo
_chemical_formula_sum   'Sr1 Sc2 Mo1'
_cell_volume   106.55
_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  0.65  0.0  0.33  1.0
  Sc  Sc1  1  0.02  0.0  0.27  1.0
  Sc  Sc2  1  0.2  0.0  0.75  1.0
  Mo  Mo0  1  0.17  0.0  0.12  1.0

data_SrSc2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   5.11
_cell_length_c   6.99
_cell_angle_alpha   92.81
_cell_angle_beta   90.0
_cell_angle_gamma   107.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrSc2Mo
_chemical_formula_sum   'Sr1 Sc2 Mo1'
_cell_volume   106.55
_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  0.0  0.35  0.67  1.0
  Sc  Sc1  1  0.0  0.8  0.25  1.0
  Sc  Sc2  1  0.0  0.98  0.73  1.0
  Mo  Mo3  1  0.0  0.83  0.88  1.0

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