data_KSc2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61
_cell_length_b   3.61
_cell_length_c   8.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSc2P
_chemical_formula_sum   'K1 Sc2 P1'
_cell_volume   112.14
_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  0.81  0.81  0.7  1.0
  Sc  Sc2  1  0.81  0.81  0.03  1.0
  Sc  Sc3  1  0.0  0.0  0.41  1.0
  P  P1  1  0.0  0.0  0.34  1.0

data_KSc2P
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   8.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KSc2P
_chemical_formula_sum   'K2 Sc4 P2'
_cell_volume   224.27
_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  0.31  0.5  0.7  1.0
  Sc  Sc1  2  0.0  0.0  0.41  1.0
  Sc  Sc2  2  0.31  0.5  0.03  1.0
  P  P3  2  0.0  0.0  0.34  1.0

K Sc Sc P
K Sc Sc P 0 3 + + o 0 2 + + o 0 1 o o + 1 3 + + o 1 2 + + o 2 3 o o o 