data_KSi2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   6.94
_cell_angle_alpha   111.25
_cell_angle_beta   111.25
_cell_angle_gamma   54.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSi2Pd
_chemical_formula_sum   'K1 Si2 Pd1'
_cell_volume   94.97
_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  0.47  0.0  0.25  1.0
  Si  Si2  1  0.94  0.0  0.69  1.0
  Si  Si3  1  0.94  0.0  0.67  1.0
  Pd  Pd1  1  0.7  0.0  0.24  1.0

data_KSi2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   4.3
_cell_length_c   6.71
_cell_angle_alpha   74.61
_cell_angle_beta   73.01
_cell_angle_gamma   62.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSi2Pd
_chemical_formula_sum   'K1 Si2 Pd1'
_cell_volume   94.97
_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  0.22  0.25  1.0
  Si  Si1  1  0.0  0.24  0.69  1.0
  Si  Si2  1  0.0  0.27  0.67  1.0
  Pd  Pd3  1  0.0  0.47  0.24  1.0

K Si Si Pd
K Si Si Pd 0 3 o o o 1 2 o o o 