data_LiSi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   5.79
_cell_angle_alpha   145.07
_cell_angle_beta   142.58
_cell_angle_gamma   52.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSi2Se
_chemical_formula_sum   'Li1 Si2 Se1'
_cell_volume   66.98
_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
  Si  Si2  1  0.74  0.0  0.88  1.0
  Si  Si3  1  0.0  0.86  0.32  1.0
  Se  Se1  1  0.0  0.0  0.2  1.0

data_LiSi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   3.71
_cell_length_c   5.79
_cell_angle_alpha   108.71
_cell_angle_beta   107.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSi2Se
_chemical_formula_sum   'Li1 Si2 Se1'
_cell_volume   66.98
_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
  Si  Si1  1  0.0  0.88  0.14  1.0
  Si  Si2  1  0.14  0.46  0.46  1.0
  Se  Se3  1  0.0  0.2  0.2  1.0

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