data_Li2YMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   5.29
_cell_length_c   5.27
_cell_angle_alpha   90.0
_cell_angle_beta   93.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2YMo
_chemical_formula_sum   'Li2 Y1 Mo1'
_cell_volume   79.04
_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  0.46  0.65  0.74  1.0
  Li  Li1  1  0.04  0.65  0.52  1.0
  Y  Y3  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.25  0.0  0.63  1.0

data_Li2YMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   5.27
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2YMo
_chemical_formula_sum   'Li2 Y1 Mo1'
_cell_volume   79.04
_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  0.54  0.26  0.35  1.0
  Li  Li1  1  0.96  0.48  0.35  1.0
  Y  Y2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.75  0.37  0.0  1.0

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