data_KZrSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.6
_cell_length_b   8.6
_cell_length_c   8.6
_cell_angle_alpha   157.53
_cell_angle_beta   157.53
_cell_angle_gamma   31.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrSc
_chemical_formula_sum   'K1 Zr1 Sc1'
_cell_volume   92.77
_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  0.48  1.0
  Zr  Zr2  1  0.0  0.0  0.13  1.0
  Sc  Sc1  1  0.0  0.0  0.45  1.0

data_KZrSc
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   8.6
_cell_angle_alpha   90.0
_cell_angle_beta   105.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KZrSc
_chemical_formula_sum   'K2 Zr2 Sc2'
_cell_volume   185.54
_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  0.52  1.0
  Zr  Zr1  2  0.0  0.0  0.87  1.0
  Sc  Sc2  2  0.0  0.0  0.55  1.0

K Zr Sc
K Zr Sc 0 2 o o o 0 1 o o o 1 1 + o + 1 1 o + + 1 2 o o o 