data_Zr3Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   5.82
_cell_angle_alpha   147.95
_cell_angle_beta   65.06
_cell_angle_gamma   125.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Pd
_chemical_formula_sum   'Zr3 Pd1'
_cell_volume   84.78
_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  Zr1  1  0.61  0.25  0.92  1.0
  Zr  Zr2  1  0.0  0.0  0.36  1.0
  Zr  Zr3  1  0.61  0.75  0.92  1.0
  Pd  Pd0  1  0.61  0.0  0.07  1.0

data_Zr3Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   5.37
_cell_length_c   5.82
_cell_angle_alpha   117.48
_cell_angle_beta   106.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Pd
_chemical_formula_sum   'Zr3 Pd1'
_cell_volume   84.78
_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  0.36  0.36  0.36  1.0
  Zr  Zr1  1  0.92  0.16  0.77  1.0
  Zr  Zr2  1  0.92  0.67  0.28  1.0
  Pd  Pd3  1  0.07  0.07  0.68  1.0

Zr Zr Zr Pd