data_Li2NiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.55
_cell_length_b   2.55
_cell_length_c   9.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2NiMo
_chemical_formula_sum   'Li2 Ni1 Mo1'
_cell_volume   54.85
_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  0.44  0.0  0.04  1.0
  Li  Li1  1  0.44  0.0  0.99  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.0  0.0  0.52  1.0

data_Li2NiMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.55
_cell_length_b   2.55
_cell_length_c   9.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2NiMo
_chemical_formula_sum   'Li2 Ni1 Mo1'
_cell_volume   54.85
_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  0.44  0.0  0.04  1.0
  Li  Li1  1  0.44  0.0  0.99  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.52  1.0

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