data_Cr3Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   132.43
_cell_angle_beta   132.43
_cell_angle_gamma   69.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3Pd
_chemical_formula_sum   'Cr3 Pd1'
_cell_volume   49.4
_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
  Cr  Cr0  1  0.82  0.0  0.86  1.0
  Cr  Cr1  1  0.0  0.82  0.86  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.0  0.71  1.0

data_Cr3Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   4.52
_cell_angle_alpha   90.0
_cell_angle_beta   124.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cr3Pd
_chemical_formula_sum   'Cr6 Pd2'
_cell_volume   98.8
_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
  Cr  Cr0  4  0.05  0.09  0.97  1.0
  Cr  Cr1  2  0.0  0.0  0.0  1.0
  Pd  Pd2  2  0.29  0.0  0.29  1.0

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