data_Li2ScMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   5.99
_cell_angle_alpha   152.41
_cell_angle_beta   133.17
_cell_angle_gamma   55.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ScMo
_chemical_formula_sum   'Li2 Sc1 Mo1'
_cell_volume   72.02
_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  0.43  0.0  0.8  1.0
  Li  Li1  1  0.0  0.38  0.5  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.0  0.0  0.3  1.0

data_Li2ScMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   4.76
_cell_length_c   5.99
_cell_angle_alpha   113.41
_cell_angle_beta   103.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ScMo
_chemical_formula_sum   'Li2 Sc1 Mo1'
_cell_volume   72.02
_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  0.5  0.88  0.88  1.0
  Li  Li1  1  0.62  0.2  0.62  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.7  0.7  0.7  1.0

Li Li Sc Mo