data_LiYMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   5.66
_cell_angle_alpha   144.6
_cell_angle_beta   135.69
_cell_angle_gamma   57.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYMo2
_chemical_formula_sum   'Li1 Y1 Mo2'
_cell_volume   72.58
_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  0.0  0.0  0.0  1.0
  Y  Y3  1  0.0  0.0  0.95  1.0
  Mo  Mo1  1  0.0  0.13  0.54  1.0
  Mo  Mo2  1  0.72  0.0  0.4  1.0

data_LiYMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   4.27
_cell_length_c   5.66
_cell_angle_alpha   112.15
_cell_angle_beta   107.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYMo2
_chemical_formula_sum   'Li1 Y1 Mo2'
_cell_volume   72.58
_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  0.0  0.0  0.0  1.0
  Y  Y1  1  0.0  0.95  0.95  1.0
  Mo  Mo2  1  0.0  0.4  0.68  1.0
  Mo  Mo3  1  0.87  0.41  0.41  1.0

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