data_Li2ScMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.73
_cell_length_b   2.73
_cell_length_c   10.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ScMo
_chemical_formula_sum   'Li2 Sc1 Mo1'
_cell_volume   71.21
_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
  Li  Li0  1  0.56  0.0  0.71  1.0
  Li  Li1  1  0.56  0.0  0.5  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.0  0.0  0.1  1.0

data_Li2ScMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   2.73
_cell_length_c   10.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ScMo
_chemical_formula_sum   'Li2 Sc1 Mo1'
_cell_volume   71.21
_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
  Li  Li0  1  0.56  0.0  0.5  1.0
  Li  Li1  1  0.56  0.0  0.71  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.1  1.0

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