data_KMn2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.3
_cell_length_b   6.3
_cell_length_c   6.3
_cell_angle_alpha   153.16
_cell_angle_beta   128.79
_cell_angle_gamma   58.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMn2Pd
_chemical_formula_sum   'K1 Mn2 Pd1'
_cell_volume   87.6
_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
  Mn  Mn1  1  0.0  0.72  0.24  1.0
  Mn  Mn2  1  0.46  0.0  0.26  1.0
  Pd  Pd3  1  0.0  0.0  0.49  1.0

data_KMn2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   5.45
_cell_length_c   6.3
_cell_angle_alpha   115.61
_cell_angle_beta   103.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMn2Pd
_chemical_formula_sum   'K1 Mn2 Pd1'
_cell_volume   87.6
_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
  Mn  Mn1  1  0.0  0.26  0.8  1.0
  Mn  Mn2  1  0.28  0.51  0.51  1.0
  Pd  Pd3  1  0.0  0.49  0.49  1.0

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