data_LiAlMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.66
_cell_length_b   9.66
_cell_length_c   9.66
_cell_angle_alpha   16.6
_cell_angle_beta   16.6
_cell_angle_gamma   16.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAlMo2
_chemical_formula_sum   'Li1 Al1 Mo2'
_cell_volume   64.09
_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  Li1  1  0.0  0.0  0.45  1.0
  Al  Al0  1  0.0  0.0  0.35  1.0
  Mo  Mo2  1  0.0  0.0  0.52  1.0
  Mo  Mo3  1  0.0  0.0  0.08  1.0

data_LiAlMo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.83
_cell_length_b   2.79
_cell_length_c   9.66
_cell_angle_alpha   90.0
_cell_angle_beta   99.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiAlMo2
_chemical_formula_sum   'Li2 Al2 Mo4'
_cell_volume   128.18
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.55  1.0
  Al  Al1  2  0.0  0.0  0.65  1.0
  Mo  Mo2  2  0.0  0.0  0.48  1.0
  Mo  Mo3  2  0.0  0.0  0.92  1.0

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