data_KSr2Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   11.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSr2Sc
_chemical_formula_sum   'K1 Sr2 Sc1'
_cell_volume   189.99
_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  0.01  1.0
  Sr  Sr2  1  0.0  0.0  0.88  1.0
  Sr  Sr3  1  0.05  0.05  0.55  1.0
  Sc  Sc1  1  0.05  0.05  0.73  1.0

data_KSr2Sc
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   11.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KSr2Sc
_chemical_formula_sum   'K2 Sr4 Sc2'
_cell_volume   379.97
_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  0.01  1.0
  Sr  Sr1  2  0.0  0.0  0.88  1.0
  Sr  Sr2  2  0.05  0.0  0.55  1.0
  Sc  Sc3  2  0.05  0.0  0.73  1.0

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