data_NiBi2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   3.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiBi2Pd
_chemical_formula_sum   'Ni1 Bi2 Pd1'
_cell_volume   85.41
_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
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.73  0.22  0.73  1.0
  Bi  Bi1  1  0.73  0.78  0.73  1.0
  Pd  Pd3  1  0.46  0.0  0.0  1.0

data_NiBi2Pd
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.47
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NiBi2Pd
_chemical_formula_sum   'Ni1 Bi2 Pd1'
_cell_volume   85.44
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Bi  Bi1  2  0.73  0.22  0.73  1.0
  Pd  Pd2  1  0.0  0.0  0.46  1.0

Ni Bi Bi Pd
Ni Bi Bi Pd 0 2 - - - 0 1 - o - 0 3 o o o 1 3 o o + 1 2 o - o 2 3 o + + 