data_LiNi2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.57
_cell_length_b   4.31
_cell_length_c   4.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNi2Mo
_chemical_formula_sum   'Li1 Ni2 Mo1'
_cell_volume   50.12
_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  0.97  0.0  0.94  1.0
  Ni  Ni2  1  0.2  0.0  0.32  1.0
  Ni  Ni3  1  0.2  0.15  0.41  1.0
  Mo  Mo1  1  0.88  0.15  0.66  1.0

data_LiNi2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.57
_cell_length_b   4.31
_cell_length_c   4.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNi2Mo
_chemical_formula_sum   'Li1 Ni2 Mo1'
_cell_volume   50.12
_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  0.97  0.0  0.94  1.0
  Ni  Ni1  1  0.2  0.0  0.32  1.0
  Ni  Ni2  1  0.2  0.15  0.41  1.0
  Mo  Mo3  1  0.88  0.15  0.66  1.0

Li Ni Ni Mo