data_YScMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   9.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YScMo2
_chemical_formula_sum   'Y1 Sc1 Mo2'
_cell_volume   78.44
_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
  Y  Y3  1  0.0  0.0  0.79  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.72  0.0  0.28  1.0
  Mo  Mo1  1  0.72  0.0  0.29  1.0

data_YScMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   9.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YScMo2
_chemical_formula_sum   'Y1 Sc1 Mo2'
_cell_volume   78.44
_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
  Y  Y0  1  0.0  0.0  0.79  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.72  0.0  0.28  1.0
  Mo  Mo3  1  0.72  0.0  0.29  1.0

Y Sc Mo Mo
Y Sc Mo Mo 0 1 o o + 2 3 o o o 