data_KSc2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   8.22
_cell_angle_alpha   96.76
_cell_angle_beta   96.76
_cell_angle_gamma   37.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSc2Mn
_chemical_formula_sum   'K1 Sc2 Mn1'
_cell_volume   115.36
_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  0.31  0.0  0.28  1.0
  Sc  Sc2  1  0.97  0.0  0.65  1.0
  Sc  Sc3  1  0.62  0.0  0.21  1.0
  Mn  Mn1  1  0.29  0.0  0.26  1.0

data_KSc2Mn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   4.81
_cell_length_c   8.22
_cell_angle_alpha   96.76
_cell_angle_beta   90.0
_cell_angle_gamma   108.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSc2Mn
_chemical_formula_sum   'K1 Sc2 Mn1'
_cell_volume   115.36
_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  0.69  0.72  1.0
  Sc  Sc1  1  0.0  0.03  0.35  1.0
  Sc  Sc2  1  0.0  0.38  0.79  1.0
  Mn  Mn3  1  0.0  0.71  0.74  1.0

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