data_KMg2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   121.67
_cell_angle_beta   121.67
_cell_angle_gamma   87.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg2Pd
_chemical_formula_sum   'K1 Mg2 Pd1'
_cell_volume   92.56
_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
  K  K0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.5  0.0  0.86  1.0
  Mg  Mg2  1  0.0  0.5  0.86  1.0
  Pd  Pd3  1  0.0  0.0  0.71  1.0

data_KMg2Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.06
_cell_length_b   7.06
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   133.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KMg2Pd
_chemical_formula_sum   'K2 Mg4 Pd2'
_cell_volume   185.12
_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
  K  K0  2  0.0  0.0  0.0  1.0
  Mg  Mg1  4  0.39  0.25  0.64  1.0
  Pd  Pd2  2  0.29  0.0  0.29  1.0

K Mg Mg Pd
K Mg Mg Pd 0 3 o o - 0 1 - o - 0 2 o - - 1 3 o o o 2 3 o o o 