data_CaRePd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   5.9
_cell_angle_alpha   152.14
_cell_angle_beta   132.56
_cell_angle_gamma   55.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRePd2
_chemical_formula_sum   'Ca1 Re1 Pd2'
_cell_volume   70.4
_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  0.0  0.0  0.6  1.0
  Re  Re3  1  0.0  0.37  0.28  1.0
  Pd  Pd1  1  0.0  0.37  0.01  1.0
  Pd  Pd2  1  0.0  0.0  0.76  1.0

data_CaRePd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.75
_cell_length_c   5.9
_cell_angle_alpha   113.72
_cell_angle_beta   103.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRePd2
_chemical_formula_sum   'Ca1 Re1 Pd2'
_cell_volume   70.4
_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  0.4  0.4  0.4  1.0
  Re  Re1  1  0.72  0.1  0.1  1.0
  Pd  Pd2  1  0.24  0.24  0.24  1.0
  Pd  Pd3  1  0.99  0.37  0.37  1.0

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