data_SrScMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   4.66
_cell_length_c   6.79
_cell_angle_alpha   90.0
_cell_angle_beta   95.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrScMo2
_chemical_formula_sum   'Sr1 Sc1 Mo2'
_cell_volume   95.8
_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  0.7  0.0  0.38  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.19  0.33  0.65  1.0
  Mo  Mo1  1  0.24  0.33  0.12  1.0

data_SrScMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.66
_cell_length_c   6.79
_cell_angle_alpha   90.0
_cell_angle_beta   95.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrScMo2
_chemical_formula_sum   'Sr1 Sc1 Mo2'
_cell_volume   95.8
_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  0.7  0.0  0.38  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.19  0.33  0.65  1.0
  Mo  Mo3  1  0.24  0.33  0.12  1.0

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