data_Ca2RePd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   5.23
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2RePd
_chemical_formula_sum   'Ca2 Re1 Pd1'
_cell_volume   83.42
_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
  Ca  Ca0  1  0.51  0.0  0.16  1.0
  Ca  Ca1  1  0.47  0.62  0.69  1.0
  Re  Re3  1  0.03  0.62  0.36  1.0
  Pd  Pd2  1  0.05  0.0  0.58  1.0

data_Ca2RePd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   5.23
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2RePd
_chemical_formula_sum   'Ca2 Re1 Pd1'
_cell_volume   83.42
_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
  Ca  Ca0  1  0.47  0.62  0.69  1.0
  Ca  Ca1  1  0.51  0.0  0.16  1.0
  Re  Re2  1  0.03  0.62  0.36  1.0
  Pd  Pd3  1  0.05  0.0  0.58  1.0

Ca Ca Re Pd
Ca Ca Re Pd 0 1 o - - 0 2 o - o 0 2 + - o 0 3 o o o 0 3 + o o 0 0 + o o 1 3 o + o 1 3 + + o 1 2 o o o 1 2 + o o 2 3 o + o 3 3 + o o 