data_LiTiPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   127.6
_cell_angle_beta   125.67
_cell_angle_gamma   78.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiPd2
_chemical_formula_sum   'Li1 Ti1 Pd2'
_cell_volume   58.44
_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
  Ti  Ti3  1  0.0  0.0  0.51  1.0
  Pd  Pd1  1  0.0  0.07  0.77  1.0
  Pd  Pd2  1  0.01  0.0  0.74  1.0

data_LiTiPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.01
_cell_length_b   4.15
_cell_length_c   4.54
_cell_angle_alpha   117.17
_cell_angle_beta   116.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiPd2
_chemical_formula_sum   'Li1 Ti1 Pd2'
_cell_volume   58.44
_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
  Ti  Ti1  1  0.49  0.49  0.49  1.0
  Pd  Pd2  1  0.23  0.31  0.31  1.0
  Pd  Pd3  1  0.26  0.26  0.26  1.0

Li Ti Pd Pd
Li Ti Pd Pd 0 2 o o - 0 3 o o - 1 2 o o o 1 3 o o o 2 3 o o o 