data_KLaSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.08
_cell_length_b   7.08
_cell_length_c   7.08
_cell_angle_alpha   150.32
_cell_angle_beta   128.59
_cell_angle_gamma   60.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLaSc2
_chemical_formula_sum   'K1 La1 Sc2'
_cell_volume   136.07
_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  0.95  1.0
  La  La1  1  0.0  0.07  0.26  1.0
  Sc  Sc2  1  0.0  0.0  0.24  1.0
  Sc  Sc3  1  0.81  0.0  0.78  1.0

data_KLaSc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   6.14
_cell_length_c   7.08
_cell_angle_alpha   115.7
_cell_angle_beta   104.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLaSc2
_chemical_formula_sum   'K1 La1 Sc2'
_cell_volume   136.07
_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  0.05  0.05  0.05  1.0
  La  La1  1  0.74  0.8  0.8  1.0
  Sc  Sc2  1  0.03  0.22  0.03  1.0
  Sc  Sc3  1  0.76  0.76  0.76  1.0

K La Sc Sc
K La Sc Sc 0 3 - o o 1 2 o o o 