data_Li2PdSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   131.54
_cell_angle_beta   131.22
_cell_angle_gamma   71.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2PdSe
_chemical_formula_sum   'Li2 Pd1 Se1'
_cell_volume   59.65
_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  0.96  0.0  0.04  1.0
  Li  Li1  1  0.0  0.0  0.81  1.0
  Pd  Pd2  1  0.96  0.0  0.86  1.0
  Se  Se3  1  0.0  0.0  0.92  1.0

data_Li2PdSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   3.94
_cell_length_c   4.77
_cell_angle_alpha   114.39
_cell_angle_beta   114.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2PdSe
_chemical_formula_sum   'Li2 Pd1 Se1'
_cell_volume   59.65
_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  0.19  0.19  0.19  1.0
  Li  Li1  1  0.92  0.96  0.92  1.0
  Pd  Pd2  1  0.1  0.14  0.1  1.0
  Se  Se3  1  0.08  0.08  0.08  1.0

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