data_TaNiPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.96
_cell_length_b   8.96
_cell_length_c   8.96
_cell_angle_alpha   18.09
_cell_angle_beta   18.09
_cell_angle_gamma   18.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNiPd2
_chemical_formula_sum   'Ta1 Ni1 Pd2'
_cell_volume   60.56
_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
  Ta  Ta3  1  0.0  0.0  0.22  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.0  0.74  1.0
  Pd  Pd2  1  0.0  0.0  0.69  1.0

data_TaNiPd2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.88
_cell_length_b   2.82
_cell_length_c   8.96
_cell_angle_alpha   90.0
_cell_angle_beta   100.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaNiPd2
_chemical_formula_sum   'Ta2 Ni2 Pd4'
_cell_volume   121.13
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ta  Ta0  2  0.0  0.0  0.78  1.0
  Ni  Ni1  2  0.0  0.0  0.0  1.0
  Pd  Pd2  2  0.0  0.0  0.26  1.0
  Pd  Pd3  2  0.0  0.0  0.31  1.0

Ta Ni Pd Pd
Ta Ni Pd Pd 0 1 o o o 1 2 o o - 2 3 o o o 