data_YScMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   2.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YScMo2
_chemical_formula_sum   'Y1 Sc1 Mo2'
_cell_volume   79.35
_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  0.87  0.0  0.0  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.44  0.59  0.43  1.0
  Mo  Mo1  1  0.44  0.41  0.43  1.0

data_YScMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   118.34
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YScMo2
_chemical_formula_sum   'Y1 Sc1 Mo2'
_cell_volume   79.35
_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  0.87  0.0  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.43  0.44  0.41  1.0
  Mo  Mo3  1  0.43  0.44  0.59  1.0

Y Sc Mo Mo