data_LiPd2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   2.98
_cell_angle_alpha   105.71
_cell_angle_beta   105.71
_cell_angle_gamma   115.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPd2Se
_chemical_formula_sum   'Li1 Pd2 Se1'
_cell_volume   63.25
_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
  Pd  Pd1  1  0.64  0.21  0.29  1.0
  Pd  Pd2  1  0.64  0.79  0.29  1.0
  Se  Se3  1  0.79  0.0  0.0  1.0

data_LiPd2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   4.81
_cell_length_c   5.22
_cell_angle_alpha   116.83
_cell_angle_beta   105.71
_cell_angle_gamma   91.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPd2Se
_chemical_formula_sum   'Li1 Pd2 Se1'
_cell_volume   63.25
_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
  Pd  Pd1  1  0.08  0.79  0.43  1.0
  Pd  Pd2  1  0.49  0.21  0.84  1.0
  Se  Se3  1  0.0  0.0  0.79  1.0

Li Pd Pd Se