data_LiZnMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81
_cell_length_b   6.81
_cell_length_c   6.81
_cell_angle_alpha   157.96
_cell_angle_beta   157.96
_cell_angle_gamma   31.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZnMo
_chemical_formula_sum   'Li1 Zn1 Mo1'
_cell_volume   44.41
_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  0.04  1.0
  Zn  Zn2  1  0.0  0.0  0.39  1.0
  Mo  Mo1  1  0.0  0.0  0.8  1.0

data_LiZnMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.68
_cell_length_b   3.68
_cell_length_c   6.81
_cell_angle_alpha   90.0
_cell_angle_beta   105.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiZnMo
_chemical_formula_sum   'Li2 Zn2 Mo2'
_cell_volume   88.82
_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  0.96  1.0
  Zn  Zn1  2  0.0  0.0  0.61  1.0
  Mo  Mo2  2  0.0  0.0  0.2  1.0

Li Zn Mo
Li Zn Mo 0 2 o o - 0 1 o o o 1 1 + o + 1 1 o + + 1 2 o o o 