data_ZrCrPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   2.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCrPd2
_chemical_formula_sum   'Zr1 Cr1 Pd2'
_cell_volume   63.53
_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
  Zr  Zr3  1  0.78  0.0  0.0  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.39  0.01  0.42  1.0
  Pd  Pd2  1  0.39  0.99  0.42  1.0

data_ZrCrPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   110.68
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCrPd2
_chemical_formula_sum   'Zr1 Cr1 Pd2'
_cell_volume   63.53
_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
  Zr  Zr0  1  0.0  0.78  0.0  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.42  0.39  0.01  1.0
  Pd  Pd3  1  0.42  0.39  0.99  1.0

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