data_LiZnMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   4.73
_cell_angle_alpha   131.35
_cell_angle_beta   131.35
_cell_angle_gamma   71.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZnMo2
_chemical_formula_sum   'Li1 Zn1 Mo2'
_cell_volume   58.39
_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
  Zn  Zn3  1  0.0  0.95  0.92  1.0
  Mo  Mo1  1  0.95  0.0  0.92  1.0
  Mo  Mo2  1  0.0  0.0  0.84  1.0

data_LiZnMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   3.9
_cell_length_c   4.73
_cell_angle_alpha   114.32
_cell_angle_beta   114.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZnMo2
_chemical_formula_sum   'Li1 Zn1 Mo2'
_cell_volume   58.39
_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
  Zn  Zn1  1  0.97  0.92  0.97  1.0
  Mo  Mo2  1  0.84  0.84  0.84  1.0
  Mo  Mo3  1  0.92  0.97  0.97  1.0

Li Zn Mo Mo
Li Zn Mo Mo 0 2 - o - 0 1 o - - 1 2 - + o 1 3 o + o 2 3 + o o 