data_Li5Mo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   4.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Mo3
_chemical_formula_sum   'Li5 Mo3'
_cell_volume   130.55
_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
  Li  Li1  1  0.81  0.82  0.0  1.0
  Li  Li2  1  0.81  0.18  0.0  1.0
  Li  Li3  1  0.63  0.6  0.06  1.0
  Li  Li4  1  0.63  0.4  0.06  1.0
  Mo  Mo5  1  0.63  0.0  0.0  1.0
  Mo  Mo6  1  0.99  0.0  0.06  1.0
  Mo  Mo7  1  0.26  0.0  0.06  1.0

data_Li5Mo3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.13
_cell_length_b   5.67
_cell_length_c   5.67
_cell_angle_alpha   100.51
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Mo3
_chemical_formula_sum   'Li5 Mo3'
_cell_volume   130.55
_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  0.81  0.18  1.0
  Li  Li1  1  -0.0  0.81  0.82  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Li  Li3  1  0.06  0.63  0.4  1.0
  Li  Li4  1  0.06  0.63  0.6  1.0
  Mo  Mo5  1  -0.0  0.63  0.0  1.0
  Mo  Mo6  1  0.06  0.26  0.0  1.0
  Mo  Mo7  1  0.06  0.99  0.0  1.0

Li Li Li Li Li Mo Mo Mo