data_LiNi2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   152.12
_cell_angle_beta   132.16
_cell_angle_gamma   56.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNi2Mo
_chemical_formula_sum   'Li1 Ni2 Mo1'
_cell_volume   52.06
_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  0.57  1.0
  Ni  Ni2  1  0.0  0.0  0.08  1.0
  Ni  Ni3  1  0.28  0.0  0.1  1.0
  Mo  Mo1  1  0.0  0.16  0.64  1.0

data_LiNi2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.57
_cell_length_b   4.32
_cell_length_c   5.33
_cell_angle_alpha   113.92
_cell_angle_beta   103.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNi2Mo
_chemical_formula_sum   'Li1 Ni2 Mo1'
_cell_volume   52.06
_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  0.57  0.57  1.0
  Ni  Ni1  1  0.0  0.08  0.08  1.0
  Ni  Ni2  1  0.0  0.1  0.82  1.0
  Mo  Mo3  1  0.84  0.48  0.48  1.0

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