data_LiNiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   135.47
_cell_angle_beta   135.47
_cell_angle_gamma   64.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNiMo2
_chemical_formula_sum   'Li1 Ni1 Mo2'
_cell_volume   54.17
_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  Ni3  1  0.0  0.0  0.07  1.0
  Mo  Mo1  1  0.82  0.0  0.03  1.0
  Mo  Mo2  1  0.0  0.82  0.03  1.0

data_LiNiMo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   4.82
_cell_angle_alpha   90.0
_cell_angle_beta   122.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiNiMo2
_chemical_formula_sum   'Li2 Ni2 Mo4'
_cell_volume   108.33
_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  2  0.43  0.5  0.93  1.0
  Mo  Mo2  4  0.38  0.41  0.79  1.0

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