data_Li4Mo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mo3
_chemical_formula_sum   'Li4 Mo3'
_cell_volume   119.76
_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  0.08  1.0
  Li  Li1  1  0.0  0.0  0.31  1.0
  Li  Li2  1  0.0  0.93  0.0  1.0
  Li  Li3  1  0.53  0.46  0.0  1.0
  Mo  Mo4  1  0.27  0.19  0.69  1.0
  Mo  Mo5  1  0.53  0.0  0.69  1.0
  Mo  Mo6  1  0.73  0.19  0.69  1.0

data_Li4Mo3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mo3
_chemical_formula_sum   'Li4 Mo3'
_cell_volume   119.76
_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  0.08  1.0
  Li  Li1  1  0.0  0.0  0.31  1.0
  Li  Li2  1  0.0  0.93  0.0  1.0
  Li  Li3  1  0.53  0.46  0.0  1.0
  Mo  Mo4  1  0.27  0.19  0.69  1.0
  Mo  Mo5  1  0.53  0.0  0.69  1.0
  Mo  Mo6  1  0.73  0.19  0.69  1.0

Li Li Li Li Mo Mo Mo
Li Li Li Li Mo Mo Mo 0 2 o - o 0 1 o o o 0 3 o o o 0 3 - - o 0 4 o o - 1 4 o o o 2 3 o + o 2 3 - o o 2 4 o + - 3 4 o o - 3 6 o o - 4 5 o o o 4 6 o o o 5 6 o o o 