data_Li2ZnSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   4.64
_cell_angle_alpha   123.64
_cell_angle_beta   117.38
_cell_angle_gamma   89.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZnSe
_chemical_formula_sum   'Li2 Zn1 Se1'
_cell_volume   69.85
_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  0.41  0.59  1.0
  Li  Li1  1  0.19  0.0  0.71  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.0  0.3  1.0

data_Li2ZnSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.38
_cell_length_b   4.64
_cell_length_c   4.64
_cell_angle_alpha   62.62
_cell_angle_beta   61.82
_cell_angle_gamma   61.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZnSe
_chemical_formula_sum   'Li2 Zn1 Se1'
_cell_volume   69.85
_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  0.81  0.71  1.0
  Li  Li1  1  0.41  0.0  0.18  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.3  1.0

Li Li Zn Se
Li Li Zn Se 0 3 o o o 1 3 o o o 1 2 o o + 2 3 o o o 