data_K2ScMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.89
_cell_length_b   9.89
_cell_length_c   4.42
_cell_angle_alpha   98.54
_cell_angle_beta   98.54
_cell_angle_gamma   18.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2ScMo
_chemical_formula_sum   'K2 Sc1 Mo1'
_cell_volume   138.66
_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  0.67  0.0  0.98  1.0
  K  K1  1  0.18  0.0  0.39  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.43  0.0  0.18  1.0

data_K2ScMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.42
_cell_length_c   9.89
_cell_angle_alpha   98.54
_cell_angle_beta   99.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2ScMo
_chemical_formula_sum   'K2 Sc1 Mo1'
_cell_volume   138.66
_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  0.39  0.18  1.0
  K  K1  1  0.0  0.98  0.67  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.18  0.43  1.0

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