data_KTaPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.77
_cell_angle_alpha   100.3
_cell_angle_beta   100.3
_cell_angle_gamma   34.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTaPd2
_chemical_formula_sum   'K1 Ta1 Pd2'
_cell_volume   88.28
_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
  K  K0  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.47  0.0  0.84  1.0
  Pd  Pd1  1  0.17  0.0  0.42  1.0
  Pd  Pd2  1  0.76  0.0  0.26  1.0

data_KTaPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   5.24
_cell_length_c   5.77
_cell_angle_alpha   100.3
_cell_angle_beta   90.0
_cell_angle_gamma   107.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTaPd2
_chemical_formula_sum   'K1 Ta1 Pd2'
_cell_volume   88.28
_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
  K  K0  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.0  0.53  0.16  1.0
  Pd  Pd2  1  0.0  0.24  0.74  1.0
  Pd  Pd3  1  0.0  0.83  0.58  1.0

K Ta Pd Pd
K Ta Pd Pd 0 3 - o o 0 2 o o o 0 1 o o - 0 1 - o - 1 2 o o o 1 1 + - o 1 3 o o + 2 3 - o o 