data_CaCr2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   140.09
_cell_angle_beta   140.09
_cell_angle_gamma   57.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCr2Pd
_chemical_formula_sum   'Ca1 Cr2 Pd1'
_cell_volume   64.99
_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  0.0  1.0
  Cr  Cr1  1  0.85  0.0  0.37  1.0
  Cr  Cr2  1  0.0  0.85  0.37  1.0
  Pd  Pd3  1  0.0  0.0  0.75  1.0

data_CaCr2Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.42
_cell_angle_alpha   90.0
_cell_angle_beta   118.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaCr2Pd
_chemical_formula_sum   'Ca2 Cr4 Pd2'
_cell_volume   129.98
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Cr  Cr1  4  0.45  0.07  0.52  1.0
  Pd  Pd2  2  0.25  0.5  0.75  1.0

Ca Cr Cr Pd