data_LiPdBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69
_cell_length_b   6.69
_cell_length_c   3.78
_cell_angle_alpha   90.1
_cell_angle_beta   90.1
_cell_angle_gamma   32.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPdBr2
_chemical_formula_sum   'Li1 Pd1 Br2'
_cell_volume   90.37
_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  Li2  1  0.12  0.0  0.33  1.0
  Pd  Pd3  1  0.83  0.0  0.5  1.0
  Br  Br0  1  0.81  0.0  0.46  1.0
  Br  Br1  1  0.35  0.0  0.38  1.0

data_LiPdBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   3.78
_cell_length_c   6.69
_cell_angle_alpha   90.1
_cell_angle_beta   106.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPdBr2
_chemical_formula_sum   'Li1 Pd1 Br2'
_cell_volume   90.37
_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  0.33  0.12  1.0
  Pd  Pd1  1  0.0  0.5  0.83  1.0
  Br  Br2  1  0.0  0.38  0.35  1.0
  Br  Br3  1  0.0  0.46  0.81  1.0

Li Pd Br Br
Li Pd Br Br 0 3 o o o 1 2 o o o 