data_HfMn2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   3.64
_cell_length_c   5.65
_cell_angle_alpha   90.0
_cell_angle_beta   97.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMn2Pd
_chemical_formula_sum   'Hf1 Mn2 Pd1'
_cell_volume   58.92
_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
  Hf  Hf0  1  0.99  0.82  0.27  1.0
  Mn  Mn1  1  0.15  0.0  0.26  1.0
  Mn  Mn2  1  0.03  0.82  0.11  1.0
  Pd  Pd3  1  0.44  0.0  0.75  1.0

data_HfMn2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   3.64
_cell_length_c   5.65
_cell_angle_alpha   90.0
_cell_angle_beta   97.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMn2Pd
_chemical_formula_sum   'Hf1 Mn2 Pd1'
_cell_volume   58.92
_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
  Hf  Hf0  1  0.99  0.82  0.27  1.0
  Mn  Mn1  1  0.03  0.82  0.11  1.0
  Mn  Mn2  1  0.15  0.0  0.26  1.0
  Pd  Pd3  1  0.44  0.0  0.75  1.0

Hf Mn Mn Pd
Hf Mn Mn Pd 0 1 + + o 0 2 + o o 0 3 + + o 0 3 o + - 1 2 o - o 1 3 o o o 1 3 o o - 1 3 - o - 2 3 o + - 2 3 - + - 3 3 + o o 