data_LiCrPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   5.0
_cell_angle_alpha   96.97
_cell_angle_beta   96.97
_cell_angle_gamma   35.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCrPd2
_chemical_formula_sum   'Li1 Cr1 Pd2'
_cell_volume   55.62
_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  Li1  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.89  0.0  0.48  1.0
  Pd  Pd2  1  0.63  0.0  0.7  1.0
  Pd  Pd3  1  0.15  0.0  0.27  1.0

data_LiCrPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.66
_cell_length_b   4.41
_cell_length_c   5.0
_cell_angle_alpha   96.97
_cell_angle_beta   90.0
_cell_angle_gamma   107.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCrPd2
_chemical_formula_sum   'Li1 Cr1 Pd2'
_cell_volume   55.62
_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
  Cr  Cr1  1  0.0  0.11  0.52  1.0
  Pd  Pd2  1  0.0  0.37  0.3  1.0
  Pd  Pd3  1  0.0  0.85  0.73  1.0

Li Cr Pd Pd
Li Cr Pd Pd 0 3 o o o 1 2 o o o 1 3 + o o 