data_LiNi2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24
_cell_length_b   4.24
_cell_length_c   4.24
_cell_angle_alpha   125.14
_cell_angle_beta   125.14
_cell_angle_gamma   81.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNi2Mo
_chemical_formula_sum   'Li1 Ni2 Mo1'
_cell_volume   49.22
_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
  Ni  Ni2  1  0.0  0.96  0.61  1.0
  Ni  Ni3  1  0.96  0.0  0.61  1.0
  Mo  Mo1  1  0.0  0.0  0.22  1.0

data_LiNi2Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   4.24
_cell_angle_alpha   90.0
_cell_angle_beta   130.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiNi2Mo
_chemical_formula_sum   'Li2 Ni4 Mo2'
_cell_volume   98.44
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ni  Ni1  4  0.37  0.02  0.35  1.0
  Mo  Mo2  2  0.28  0.5  0.78  1.0

Li Ni Ni Mo