data_LiZnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.51
_cell_length_b   10.51
_cell_length_c   10.51
_cell_angle_alpha   16.28
_cell_angle_beta   16.28
_cell_angle_gamma   16.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZnSe2
_chemical_formula_sum   'Li1 Zn1 Se2'
_cell_volume   79.61
_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  0.44  1.0
  Zn  Zn3  1  0.0  0.0  0.29  1.0
  Se  Se1  1  0.0  0.0  0.71  1.0
  Se  Se2  1  0.0  0.0  0.24  1.0

data_LiZnSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.16
_cell_length_b   2.98
_cell_length_c   10.51
_cell_angle_alpha   90.0
_cell_angle_beta   99.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiZnSe2
_chemical_formula_sum   'Li2 Zn2 Se4'
_cell_volume   159.23
_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  0.56  1.0
  Zn  Zn1  2  0.0  0.0  0.71  1.0
  Se  Se2  2  0.0  0.0  0.29  1.0
  Se  Se3  2  0.0  0.0  0.76  1.0

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