data_CrP2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   4.97
_cell_angle_alpha   98.18
_cell_angle_beta   98.18
_cell_angle_gamma   43.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrP2Pd
_chemical_formula_sum   'Cr1 P2 Pd1'
_cell_volume   54.08
_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  0.0  0.0  0.0  1.0
  P  P1  1  0.28  0.0  0.93  1.0
  P  P2  1  0.39  0.0  0.98  1.0
  Pd  Pd3  1  0.34  0.0  0.45  1.0

data_CrP2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   4.0
_cell_length_c   4.97
_cell_angle_alpha   98.18
_cell_angle_beta   90.0
_cell_angle_gamma   111.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrP2Pd
_chemical_formula_sum   'Cr1 P2 Pd1'
_cell_volume   54.08
_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  0.0  0.0  0.0  1.0
  P  P1  1  0.0  0.61  0.02  1.0
  P  P2  1  0.0  0.72  0.07  1.0
  Pd  Pd3  1  0.0  0.66  0.55  1.0

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