data_LiCaPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   3.22
_cell_length_c   6.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaPd2
_chemical_formula_sum   'Li1 Ca1 Pd2'
_cell_volume   71.31
_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
  Ca  Ca0  1  0.0  0.0  0.46  1.0
  Pd  Pd2  1  0.17  0.0  0.66  1.0
  Pd  Pd3  1  0.17  0.0  0.25  1.0

data_LiCaPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   3.22
_cell_length_c   6.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaPd2
_chemical_formula_sum   'Li1 Ca1 Pd2'
_cell_volume   71.31
_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
  Ca  Ca1  1  0.0  0.0  0.46  1.0
  Pd  Pd2  1  0.17  0.0  0.25  1.0
  Pd  Pd3  1  0.17  0.0  0.66  1.0

Li Ca Pd Pd
Li Ca Pd Pd 0 3 o o o 1 3 o o o 1 2 o o o 