data_LiMg2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   3.28
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2Zn
_chemical_formula_sum   'Li1 Mg2 Zn1'
_cell_volume   74.71
_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
  Mg  Mg1  1  0.64  0.64  0.81  1.0
  Mg  Mg2  1  0.64  0.64  0.14  1.0
  Zn  Zn3  1  0.0  0.0  0.47  1.0

data_LiMg2Zn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiMg2Zn
_chemical_formula_sum   'Li2 Mg4 Zn2'
_cell_volume   149.42
_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
  Mg  Mg1  2  0.14  0.5  0.14  1.0
  Mg  Mg2  2  0.14  0.5  0.81  1.0
  Zn  Zn3  2  0.0  0.0  0.47  1.0

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