data_YSc2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   4.66
_cell_length_c   6.31
_cell_angle_alpha   90.0
_cell_angle_beta   104.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YSc2Mo
_chemical_formula_sum   'Y1 Sc2 Mo1'
_cell_volume   90.45
_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  0.0  1.0
  Sc  Sc1  1  0.95  0.33  0.37  1.0
  Sc  Sc2  1  0.69  0.33  0.75  1.0
  Mo  Mo0  1  0.82  0.0  0.06  1.0

data_YSc2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.66
_cell_length_c   6.31
_cell_angle_alpha   90.0
_cell_angle_beta   104.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YSc2Mo
_chemical_formula_sum   'Y1 Sc2 Mo1'
_cell_volume   90.45
_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  0.0  1.0
  Sc  Sc1  1  0.69  0.33  0.75  1.0
  Sc  Sc2  1  0.95  0.33  0.37  1.0
  Mo  Mo3  1  0.82  0.0  0.06  1.0

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