data_Y2ScMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   6.09
_cell_angle_alpha   145.11
_cell_angle_beta   128.99
_cell_angle_gamma   63.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2ScMo
_chemical_formula_sum   'Y2 Sc1 Mo1'
_cell_volume   99.14
_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  Y2  1  0.0  0.62  0.19  1.0
  Y  Y3  1  0.82  0.0  0.99  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.0  0.0  0.18  1.0

data_Y2ScMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   5.24
_cell_length_c   6.09
_cell_angle_alpha   115.51
_cell_angle_beta   107.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2ScMo
_chemical_formula_sum   'Y2 Sc1 Mo1'
_cell_volume   99.14
_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  0.81  0.43  0.43  1.0
  Y  Y1  1  0.83  0.01  0.83  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.82  0.82  0.82  1.0

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